data_bmse000482 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000482 _Entry.Title Progesterone _Entry.Version_type update _Entry.Submission_date 2008-04-18 _Entry.Accession_date 2008-04-18 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-04-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000482 _Entry.BMRB_internal_directory_name progesterone loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000482 2 Mark Anderson E. bmse000482 3 John Markley L. bmse000482 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000482 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000482 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 21 bmse000482 '1H chemical shifts' 30 bmse000482 '1H chemical shifts' 30 bmse000482 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-04-18 2008-04-18 original BMRB 'Original spectra from MMC' bmse000482 2 2008-06-17 2008-04-18 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000482 3 2008-07-09 2008-04-18 update BMRB 'fixed misplaced 2D coordinates' bmse000482 4 2008-10-21 2008-04-18 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000482 5 2008-10-21 2008-04-18 update BMRB 'Added assembly and entity information' bmse000482 6 2008-10-28 2008-04-18 update BMRB 'added image and structure file paths' bmse000482 7 2008-11-03 2008-04-18 update BMRB 'Altered tag names due to dictionary update' bmse000482 8 2009-06-03 2008-04-18 update Author 'Updated data with new 13C reference' bmse000482 9 2009-06-04 2008-04-18 update Author 'Updated data with new 13C reference' bmse000482 10 2009-06-18 2008-04-18 update Author 'removed previous assignments,' bmse000482 11 2009-06-18 2008-04-18 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000482 12 2009-07-20 2008-04-18 update BMRB 'Updated the InChI string to match PubChem' bmse000482 13 2010-03-08 2008-04-18 update Author 'updated peak lists and data because of new referencing' bmse000482 14 2010-11-11 2008-04-18 update BMRB 'Reset sweep widths to those found in parameter files' bmse000482 15 2010-11-30 2008-04-18 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000482 16 2011-03-04 2008-04-18 update BMRB 'Fixed peak list ID issue' bmse000482 17 2011-04-04 2008-04-18 update BMRB 'Added Provenance tag to chem_comp' bmse000482 18 2011-04-11 2008-04-18 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000482 19 2011-09-09 2008-04-18 update BMRB 'Brought up to date with latest Dictionary' bmse000482 20 2011-09-21 2008-04-18 update BMRB 'Standardized Experiment_file data paths' bmse000482 21 2011-09-21 2008-04-18 update BMRB 'Added base dir to data file path' bmse000482 22 2011-12-14 2008-04-18 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000482 23 2012-09-13 2008-04-18 update BMRB 'Added PubChem SID 85165267 to database loop' bmse000482 24 2012-10-17 2008-04-18 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000482 25 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000482 26 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000482 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000482 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000482 1 2 T. Barrett T. ? bmse000482 1 3 D. Benson D. A. bmse000482 1 4 S. Bryant S. H. bmse000482 1 5 K. Canese K. ? bmse000482 1 6 V. Chetvenin V. ? bmse000482 1 7 D. Church D. M. bmse000482 1 8 M. DiCuccio M. ? bmse000482 1 9 R. Edgar R. ? bmse000482 1 10 S. Federhen S. ? bmse000482 1 11 L. Geer L. Y. bmse000482 1 12 W. Helmberg W. ? bmse000482 1 13 Y. Kapustin Y. ? bmse000482 1 14 D. Kenton D. L. bmse000482 1 15 O. Khovayko O. ? bmse000482 1 16 D. Lipman D. J. bmse000482 1 17 T. Madden T. L. bmse000482 1 18 D. Maglott D. R. bmse000482 1 19 J. Ostell J. ? bmse000482 1 20 K. Pruitt K. D. bmse000482 1 21 G. Schuler G. D. bmse000482 1 22 L. Schriml L. M. bmse000482 1 23 E. Sequeira E. ? bmse000482 1 24 S. Sherry S. T. bmse000482 1 25 K. Sirotkin K. ? bmse000482 1 26 A. Souvorov A. ? bmse000482 1 27 G. Starchenko G. ? bmse000482 1 28 T. Suzek T. O. bmse000482 1 29 R. Tatusov R. ? bmse000482 1 30 T. Tatusova T. A. bmse000482 1 31 L. Bagner L. ? bmse000482 1 32 E. Yaschenko E. ? bmse000482 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000482 _Assembly.ID 1 _Assembly.Name Progesterone _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Progesterone 1 $Progesterone yes native no no bmse000482 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Progesterone _Entity.Sf_category entity _Entity.Sf_framecode Progesterone _Entity.Entry_ID bmse000482 _Entity.ID 1 _Entity.Name Progesterone _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000482 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000482 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Progesterone n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000482 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000482 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Progesterone 'chemical synthesis' bmse000482 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000482 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Progesterone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000482 _Chem_comp.InChI_code InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C21 H30 O2' _Chem_comp.Formula_weight 314.4617 _Chem_comp.Formula_mono_iso_wt_nat 314.2245802072 _Chem_comp.Formula_mono_iso_wt_13C 335.295031801 _Chem_comp.Formula_mono_iso_wt_15N 314.2245802072 _Chem_comp.Formula_mono_iso_wt_13C_15N 335.295031801 _Chem_comp.Image_file_name bmse000482.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000482.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'Lucorteum Sol' synonym bmse000482 1 6alpha-Methylpregn-4-en-17alpha-ol-3,20-dione synonym bmse000482 1 Progesteron synonym bmse000482 1 Projestaject synonym bmse000482 1 Pregnenedione synonym bmse000482 1 Lutin synonym bmse000482 1 Lucorteum synonym bmse000482 1 Corluvite synonym bmse000482 1 Prometrium synonym bmse000482 1 'Pregn-4-ene-3,20-dione, 17alpha-hydroxy-6alpha-methyl-' synonym bmse000482 1 17alpha-progesterone synonym bmse000482 1 Lutidon synonym bmse000482 1 Luteol synonym bmse000482 1 Luteine synonym bmse000482 1 Progesterol synonym bmse000482 1 Gynlutin synonym bmse000482 1 3,20-Pregnene-4 synonym bmse000482 1 'Progesterona [INN-Spanish]' synonym bmse000482 1 17alpha-Hydroxy-6alpha-methylpregn-4-ene-3,20-dione synonym bmse000482 1 Lingusorbs synonym bmse000482 1 Luteogan synonym bmse000482 1 'Luteocrin normale' synonym bmse000482 1 Luteodyn synonym bmse000482 1 Prolets synonym bmse000482 1 Gestormone synonym bmse000482 1 luteohormone synonym bmse000482 1 PROGESTERONE synonym bmse000482 1 'Progesteronum [INN-Latin]' synonym bmse000482 1 4-Pregnene-3,20-dione synonym bmse000482 1 (S)-4-Pregnene-3,20-dione synonym bmse000482 1 Lutogyl synonym bmse000482 1 Lutromone synonym bmse000482 1 Piaponon synonym bmse000482 1 'Progesterone [Progestins]' synonym bmse000482 1 Pregn-4-ene-3,20-dione synonym bmse000482 1 Nalutron synonym bmse000482 1 'Percutacrine Luteinique' synonym bmse000482 1 'Lutocyclin M' synonym bmse000482 1 Flavolutan synonym bmse000482 1 Luteosan synonym bmse000482 1 Progestasert synonym bmse000482 1 17alpha-Progesterone synonym bmse000482 1 'component of Cyclogesterin' synonym bmse000482 1 Gesterol synonym bmse000482 1 Corlutina synonym bmse000482 1 Gynoluton synonym bmse000482 1 Gestron synonym bmse000482 1 17.alpha.-Progesterone synonym bmse000482 1 Syngestrets synonym bmse000482 1 Cyclogesterin synonym bmse000482 1 Lutren synonym bmse000482 1 Luteohormone synonym bmse000482 1 'Corpus luteum hormone' synonym bmse000482 1 Gelbkoerperhormon synonym bmse000482 1 (S)-Progesterone synonym bmse000482 1 Corporin synonym bmse000482 1 Hormoflaveine synonym bmse000482 1 'Gesterol 50' synonym bmse000482 1 Membrettes synonym bmse000482 1 Hormoluton synonym bmse000482 1 Colprosterone synonym bmse000482 1 pregn-4-ene-3,20-dione synonym bmse000482 1 'Pregn-4-ene-3,20-dione, 17.alpha.-hydroxy-6.alpha.-methyl-' synonym bmse000482 1 Progestron synonym bmse000482 1 'delta(sup 4)-Pregnene-3,20-dione' synonym bmse000482 1 Luteovis synonym bmse000482 1 6.alpha.-Methylpregn-4-en-17.alpha.-ol-3,20-dione synonym bmse000482 1 Gynolutone synonym bmse000482 1 Luteinique synonym bmse000482 1 Luteostab synonym bmse000482 1 Lutocylol synonym bmse000482 1 Delta(4)-pregnene-3,20-dione synonym bmse000482 1 'Synovex S' synonym bmse000482 1 .delta.(sup4)-Pregnene-3,20-dione synonym bmse000482 1 Progestone synonym bmse000482 1 (S)-Pregn-4-en-3,20-dione synonym bmse000482 1 Lutocyclin synonym bmse000482 1 'Gesterol 100' synonym bmse000482 1 'Crinone (TN)' synonym bmse000482 1 progesterone synonym bmse000482 1 Utrogestan synonym bmse000482 1 Pranone synonym bmse000482 1 Crinone synonym bmse000482 1 Syngesterone synonym bmse000482 1 'corpus luteum hormone' synonym bmse000482 1 Lutociclina synonym bmse000482 1 Prolutin synonym bmse000482 1 Gestone synonym bmse000482 1 Corlutin synonym bmse000482 1 Lipo-Lutin synonym bmse000482 1 17.alpha.-Hydroxy-6.alpha.-methylpregn-4-ene-3,20-dione synonym bmse000482 1 Methylpregnone synonym bmse000482 1 'Luteol (VAN)' synonym bmse000482 1 'Prometrium (TN)' synonym bmse000482 1 Akrolutin synonym bmse000482 1 Glanducorpin synonym bmse000482 1 Prolidon synonym bmse000482 1 Protormone synonym bmse000482 1 MPA synonym bmse000482 1 Progekan synonym bmse000482 1 Luteopur synonym bmse000482 1 Fologenon synonym bmse000482 1 Prochieve synonym bmse000482 1 'Luteal hormone' synonym bmse000482 1 Primolut synonym bmse000482 1 Proluton synonym bmse000482 1 Progestronol synonym bmse000482 1 Progestin synonym bmse000482 1 .beta.-Progesterone synonym bmse000482 1 Lutocylin synonym bmse000482 1 Bio-luton synonym bmse000482 1 Pregnene-3,20-dione synonym bmse000482 1 Syntolutan synonym bmse000482 1 Progestosol synonym bmse000482 1 Prolutone synonym bmse000482 1 Progesteronum synonym bmse000482 1 Cyclogest synonym bmse000482 1 Progesterone synonym bmse000482 1 .delta.4-Pregnene-3,20-dione synonym bmse000482 1 Lutex synonym bmse000482 1 'Crinone progesterone gel' synonym bmse000482 1 Agolutin synonym bmse000482 1 Lutoform synonym bmse000482 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 ; INCHI na na bmse000482 1 InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 INCHI ALATIS 3.003 bmse000482 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_NAME bmse000482 1 ; (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000482 1 ; (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000482 1 ; (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_CAS_NAME bmse000482 1 ; (8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000482 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C bmse000482 1 isomeric CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C bmse000482 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O22 O 7.9821 2.5489 1 bmse000482 1 O23 O 2.0000 -2.5030 2 bmse000482 1 C18 C 7.3931 -0.4507 3 bmse000482 1 C21 C 7.3931 0.5493 4 bmse000482 1 C16 C 6.5271 -0.9507 5 bmse000482 1 C19 C 5.6610 -0.4507 6 bmse000482 1 C20 C 4.7510 -0.9575 7 bmse000482 1 C17 C 8.3393 0.8540 8 bmse000482 1 C11 C 6.5271 1.0493 9 bmse000482 1 C9 C 5.6610 0.5493 10 bmse000482 1 C7 C 8.3393 -0.7554 11 bmse000482 1 C5 C 6.5431 -1.9922 12 bmse000482 1 C6 C 8.9229 0.0493 13 bmse000482 1 C14 C 4.7430 -1.9991 14 bmse000482 1 C3 C 7.3931 1.5493 15 bmse000482 1 C4 C 5.6451 -2.5200 16 bmse000482 1 C10 C 3.8242 -0.3935 17 bmse000482 1 C2 C 4.7587 0.0424 18 bmse000482 1 C13 C 8.6500 1.8046 19 bmse000482 1 C8 C 2.8763 -0.9214 20 bmse000482 1 C12 C 3.8076 -2.5489 21 bmse000482 1 C15 C 2.8680 -2.0064 22 bmse000482 1 C1 C 9.6285 2.0108 23 bmse000482 1 H52 H 7.4830 -1.2959 24 bmse000482 1 H50 H 7.2664 -1.3700 25 bmse000482 1 H53 H 6.3972 -0.0257 26 bmse000482 1 H51 H 7.9019 1.2934 27 bmse000482 1 H47 H 6.9256 1.5243 28 bmse000482 1 H48 H 6.1285 1.5243 29 bmse000482 1 H43 H 5.4490 1.1319 30 bmse000482 1 H44 H 5.0505 0.4416 31 bmse000482 1 H39 H 8.0883 -1.3223 32 bmse000482 1 H40 H 8.8767 -1.0647 33 bmse000482 1 H35 H 6.7612 -2.5726 34 bmse000482 1 H36 H 7.1523 -1.8767 35 bmse000482 1 H37 H 9.3838 -0.3654 36 bmse000482 1 H38 H 9.3838 0.4640 37 bmse000482 1 H30 H 8.0131 1.5493 38 bmse000482 1 H32 H 7.3931 2.1693 39 bmse000482 1 H31 H 6.7731 1.5493 40 bmse000482 1 H33 H 5.2478 -2.9959 41 bmse000482 1 H34 H 6.0460 -2.9928 42 bmse000482 1 H45 H 4.2324 0.0732 43 bmse000482 1 H46 H 3.4343 0.0886 44 bmse000482 1 H27 H 5.3787 0.0377 45 bmse000482 1 H29 H 4.7635 0.6624 46 bmse000482 1 H28 H 4.1388 0.0472 47 bmse000482 1 H41 H 2.6718 -0.3361 48 bmse000482 1 H42 H 2.2647 -1.0228 49 bmse000482 1 H49 H 3.8100 -3.1689 50 bmse000482 1 H25 H 9.7563 1.4041 51 bmse000482 1 H24 H 10.2351 2.1386 52 bmse000482 1 H26 H 9.5006 2.6175 53 bmse000482 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O22 O1 BMRB bmse000482 1 O23 O2 BMRB bmse000482 1 C18 C3 BMRB bmse000482 1 C21 C4 BMRB bmse000482 1 C16 C5 BMRB bmse000482 1 C19 C6 BMRB bmse000482 1 C20 C7 BMRB bmse000482 1 C17 C8 BMRB bmse000482 1 C11 C9 BMRB bmse000482 1 C9 C10 BMRB bmse000482 1 C7 C11 BMRB bmse000482 1 C5 C12 BMRB bmse000482 1 C6 C13 BMRB bmse000482 1 C14 C14 BMRB bmse000482 1 C3 C15 BMRB bmse000482 1 C4 C16 BMRB bmse000482 1 C10 C17 BMRB bmse000482 1 C2 C18 BMRB bmse000482 1 C13 C19 BMRB bmse000482 1 C8 C20 BMRB bmse000482 1 C12 C21 BMRB bmse000482 1 C15 C22 BMRB bmse000482 1 C1 C23 BMRB bmse000482 1 H52 H24 BMRB bmse000482 1 H50 H25 BMRB bmse000482 1 H53 H26 BMRB bmse000482 1 H51 H27 BMRB bmse000482 1 H47 H28 BMRB bmse000482 1 H48 H29 BMRB bmse000482 1 H43 H30 BMRB bmse000482 1 H44 H31 BMRB bmse000482 1 H39 H32 BMRB bmse000482 1 H40 H33 BMRB bmse000482 1 H35 H34 BMRB bmse000482 1 H36 H35 BMRB bmse000482 1 H37 H36 BMRB bmse000482 1 H38 H37 BMRB bmse000482 1 H30 H38 BMRB bmse000482 1 H32 H39 BMRB bmse000482 1 H31 H40 BMRB bmse000482 1 H33 H41 BMRB bmse000482 1 H34 H42 BMRB bmse000482 1 H45 H43 BMRB bmse000482 1 H46 H44 BMRB bmse000482 1 H27 H45 BMRB bmse000482 1 H29 H46 BMRB bmse000482 1 H28 H47 BMRB bmse000482 1 H41 H48 BMRB bmse000482 1 H42 H49 BMRB bmse000482 1 H49 H50 BMRB bmse000482 1 H25 H51 BMRB bmse000482 1 H24 H52 BMRB bmse000482 1 H26 H53 BMRB bmse000482 1 O22 O22 ALATIS bmse000482 1 O23 O23 ALATIS bmse000482 1 C18 C18 ALATIS bmse000482 1 C21 C21 ALATIS bmse000482 1 C16 C16 ALATIS bmse000482 1 C19 C19 ALATIS bmse000482 1 C20 C20 ALATIS bmse000482 1 C17 C17 ALATIS bmse000482 1 C11 C11 ALATIS bmse000482 1 C9 C9 ALATIS bmse000482 1 C7 C7 ALATIS bmse000482 1 C5 C5 ALATIS bmse000482 1 C6 C6 ALATIS bmse000482 1 C14 C14 ALATIS bmse000482 1 C3 C3 ALATIS bmse000482 1 C4 C4 ALATIS bmse000482 1 C10 C10 ALATIS bmse000482 1 C2 C2 ALATIS bmse000482 1 C13 C13 ALATIS bmse000482 1 C8 C8 ALATIS bmse000482 1 C12 C12 ALATIS bmse000482 1 C15 C15 ALATIS bmse000482 1 C1 C1 ALATIS bmse000482 1 H52 H52 ALATIS bmse000482 1 H50 H50 ALATIS bmse000482 1 H53 H53 ALATIS bmse000482 1 H51 H51 ALATIS bmse000482 1 H47 H47 ALATIS bmse000482 1 H48 H48 ALATIS bmse000482 1 H43 H43 ALATIS bmse000482 1 H44 H44 ALATIS bmse000482 1 H39 H39 ALATIS bmse000482 1 H40 H40 ALATIS bmse000482 1 H35 H35 ALATIS bmse000482 1 H36 H36 ALATIS bmse000482 1 H37 H37 ALATIS bmse000482 1 H38 H38 ALATIS bmse000482 1 H30 H30 ALATIS bmse000482 1 H32 H32 ALATIS bmse000482 1 H31 H31 ALATIS bmse000482 1 H33 H33 ALATIS bmse000482 1 H34 H34 ALATIS bmse000482 1 H45 H45 ALATIS bmse000482 1 H46 H46 ALATIS bmse000482 1 H27 H27 ALATIS bmse000482 1 H29 H29 ALATIS bmse000482 1 H28 H28 ALATIS bmse000482 1 H41 H41 ALATIS bmse000482 1 H42 H42 ALATIS bmse000482 1 H49 H49 ALATIS bmse000482 1 H25 H25 ALATIS bmse000482 1 H24 H24 ALATIS bmse000482 1 H26 H26 ALATIS bmse000482 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB O22 C13 bmse000482 1 2 covalent DOUB O23 C15 bmse000482 1 3 covalent SING C18 C21 bmse000482 1 4 covalent SING C18 C16 bmse000482 1 5 covalent SING C18 C7 bmse000482 1 6 covalent SING C18 H52 bmse000482 1 7 covalent SING C21 C17 bmse000482 1 8 covalent SING C21 C11 bmse000482 1 9 covalent SING C21 C3 bmse000482 1 10 covalent SING C16 C19 bmse000482 1 11 covalent SING C16 C5 bmse000482 1 12 covalent SING C16 H50 bmse000482 1 13 covalent SING C19 C20 bmse000482 1 14 covalent SING C19 C9 bmse000482 1 15 covalent SING C19 H53 bmse000482 1 16 covalent SING C20 C14 bmse000482 1 17 covalent SING C20 C10 bmse000482 1 18 covalent SING C20 C2 bmse000482 1 19 covalent SING C17 C6 bmse000482 1 20 covalent SING C17 C13 bmse000482 1 21 covalent SING C17 H51 bmse000482 1 22 covalent SING C11 C9 bmse000482 1 23 covalent SING C11 H47 bmse000482 1 24 covalent SING C11 H48 bmse000482 1 25 covalent SING C9 H43 bmse000482 1 26 covalent SING C9 H44 bmse000482 1 27 covalent SING C7 C6 bmse000482 1 28 covalent SING C7 H39 bmse000482 1 29 covalent SING C7 H40 bmse000482 1 30 covalent SING C5 C4 bmse000482 1 31 covalent SING C5 H35 bmse000482 1 32 covalent SING C5 H36 bmse000482 1 33 covalent SING C6 H37 bmse000482 1 34 covalent SING C6 H38 bmse000482 1 35 covalent SING C14 C4 bmse000482 1 36 covalent DOUB C14 C12 bmse000482 1 37 covalent SING C3 H30 bmse000482 1 38 covalent SING C3 H32 bmse000482 1 39 covalent SING C3 H31 bmse000482 1 40 covalent SING C4 H33 bmse000482 1 41 covalent SING C4 H34 bmse000482 1 42 covalent SING C10 C8 bmse000482 1 43 covalent SING C10 H45 bmse000482 1 44 covalent SING C10 H46 bmse000482 1 45 covalent SING C2 H27 bmse000482 1 46 covalent SING C2 H29 bmse000482 1 47 covalent SING C2 H28 bmse000482 1 48 covalent SING C13 C1 bmse000482 1 49 covalent SING C8 C15 bmse000482 1 50 covalent SING C8 H41 bmse000482 1 51 covalent SING C8 H42 bmse000482 1 52 covalent SING C12 C15 bmse000482 1 53 covalent SING C12 H49 bmse000482 1 54 covalent SING C1 H25 bmse000482 1 55 covalent SING C1 H24 bmse000482 1 56 covalent SING C1 H26 bmse000482 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85165267 sid Progesterone 'matching entry' bmse000482 1 no PubChem 5994 cid Progesterone 'matching entry' bmse000482 1 no PubChem 8144717 sid Progesterone 'matching entry' bmse000482 1 no PubChem 110315 sid Progesterone 'matching entry' bmse000482 1 no PubChem 7847134 sid Progesterone 'matching entry' bmse000482 1 no PubChem 148842 sid Progesterone 'matching entry' bmse000482 1 no PubChem 24278618 sid Progesterone 'matching entry' bmse000482 1 no PubChem 3700 sid Progesterone 'matching entry' bmse000482 1 no PubChem 48425563 sid Progesterone 'matching entry' bmse000482 1 no PubChem 48334432 sid Progesterone 'matching entry' bmse000482 1 no PubChem 12146098 sid Progesterone 'matching entry' bmse000482 1 no PubChem 10321434 sid Progesterone 'matching entry' bmse000482 1 no 'CAS Registry' 8023-13-0 'registry number' Progesterone 'matching entry' bmse000482 1 no 'CAS Registry' 753497-20-0 'registry number' Progesterone 'matching entry' bmse000482 1 no 'CAS Registry' 8012-32-6 'registry number' Progesterone 'matching entry' bmse000482 1 no 'CAS Registry' 57-83-0 'registry number' Progesterone 'matching entry' bmse000482 1 no 'CAS Registry' 257630-50-5 'registry number' Progesterone 'matching entry' bmse000482 1 no Sigma-Aldrich P0130_SIGMA ? Progesterone 'matching entry' bmse000482 1 no ChEBI CHEBI:17026 ? Progesterone 'matching entry' bmse000482 1 no 'EPA DSSTox' 33926 ? Progesterone 'matching entry' bmse000482 1 no ChemBank BSPBio_000614 ? Progesterone 'matching entry' bmse000482 1 no HSDB 3389 ? Progesterone 'matching entry' bmse000482 1 no ZINC ZINC03814383 ? Progesterone 'matching entry' bmse000482 1 no PDSP Prestwick_411 ? Progesterone 'matching entry' bmse000482 1 no ChemIDplus 000057830 ? Progesterone 'matching entry' bmse000482 1 no EINECS 200-350-6 ? Progesterone 'matching entry' bmse000482 1 no CCRIS 533 ? Progesterone 'matching entry' bmse000482 1 no KEGG D00066 'compound ID' Progesterone 'matching entry' bmse000482 1 no DTP/NCI 64377 ? Progesterone 'matching entry' bmse000482 1 yes MMCD cq_02367 ? Progesterone 'matching entry' bmse000482 1 yes MDL MFCD00003658 ? Progesterone 'matching entry' bmse000482 1 no PDB STR 'Chemical Component' Progesterone 'matching entry' bmse000482 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000482 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000482 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Progesterone 'natural abundance' 1 $Progesterone Solute Saturated 1 Sigma Progesterone n/a bmse000482 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000482 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000482 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000482 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse000482 1 temperature 298 K bmse000482 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000482 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000482 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000482 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000482 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000482 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000482 2 Processing bmse000482 2 'Data analysis' bmse000482 2 'Peak picking' bmse000482 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000482 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000482 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000482 3 'Peak picking' bmse000482 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000482 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000482 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000482 4 'Peak picking' bmse000482 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000482 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000482 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000482 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000482 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000482 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000482 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000482 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000482 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000482 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000482 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000482 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000482 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000482 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000482 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000482 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000482 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000482 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000482 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000482 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000482 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000482 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000482 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000482 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000482 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000482 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000482 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000482 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000482 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000482 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000482 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000482 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000482 1 3 '1D 13C' 1 $sample_1 bmse000482 1 4 '1D DEPT90' 1 $sample_1 bmse000482 1 5 '1D DEPT135' 1 $sample_1 bmse000482 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000482 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000482 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000482 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000482 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C18 C 13 58.680 1 C3 bmse000482 1 2 1 1 1 C21 C 13 46.589 1 C4 bmse000482 1 3 1 1 1 C16 C 13 38.203 1 C5 bmse000482 1 4 1 1 1 C19 C 13 56.301 1 C6 bmse000482 1 5 1 1 1 C20 C 13 41.236 1 C7 bmse000482 1 6 1 1 1 C17 C 13 66.164 1 C8 bmse000482 1 7 1 1 1 C11 C 13 41.322 1 C9 bmse000482 1 8 1 1 1 C9 C 13 23.682 1 C10 bmse000482 1 9 1 1 1 C7 C 13 27.028 1 C11 bmse000482 1 10 1 1 1 C5 C 13 35.721 4 C12 bmse000482 1 11 1 1 1 C6 C 13 25.484 1 C13 bmse000482 1 12 1 1 1 C14 C 13 173.634 1 C14 bmse000482 1 13 1 1 1 C3 C 13 16.004 1 C15 bmse000482 1 14 1 1 1 C4 C 13 33.957 4 C16 bmse000482 1 15 1 1 1 C10 C 13 32.781 4 C17 bmse000482 1 16 1 1 1 C2 C 13 20.036 1 C18 bmse000482 1 17 1 1 1 C13 C 13 211.989 1 C19 bmse000482 1 18 1 1 1 C8 C 13 31.895 4 C20 bmse000482 1 19 1 1 1 C12 C 13 126.599 1 C21 bmse000482 1 20 1 1 1 C15 C 13 202.120 1 C22 bmse000482 1 21 1 1 1 C1 C 13 34.183 1 C23 bmse000482 1 22 1 1 1 H52 H 1 1.191 4 H24 bmse000482 1 23 1 1 1 H50 H 1 2.366 4 H25 bmse000482 1 24 1 1 1 H53 H 1 1.028 4 H26 bmse000482 1 25 1 1 1 H51 H 1 2.541 1 H27 bmse000482 1 26 1 1 1 H47 H 1 2.049 2 H28 bmse000482 1 27 1 1 1 H48 H 1 2.049 2 H29 bmse000482 1 28 1 1 1 H43 H 1 1.588 4 H30 bmse000482 1 29 1 1 1 H44 H 1 1.588 4 H31 bmse000482 1 30 1 1 1 H39 H 1 1.268 4 H32 bmse000482 1 31 1 1 1 H40 H 1 1.866 4 H33 bmse000482 1 32 1 1 1 H35 H 1 2.190 4 H34 bmse000482 1 33 1 1 1 H36 H 1 1.866 4 H35 bmse000482 1 34 1 1 1 H37 H 1 1.588 4 H36 bmse000482 1 35 1 1 1 H38 H 1 2.190 4 H37 bmse000482 1 36 1 1 1 H30 H 1 0.669 1 H38 bmse000482 1 37 1 1 1 H32 H 1 0.669 1 H39 bmse000482 1 38 1 1 1 H31 H 1 0.669 1 H40 bmse000482 1 39 1 1 1 H33 H 1 1.588 4 H41 bmse000482 1 40 1 1 1 H34 H 1 1.268 4 H42 bmse000482 1 41 1 1 1 H45 H 1 1.028 4 H43 bmse000482 1 42 1 1 1 H46 H 1 2.366 4 H44 bmse000482 1 43 1 1 1 H27 H 1 1.191 1 H45 bmse000482 1 44 1 1 1 H29 H 1 1.191 1 H46 bmse000482 1 45 1 1 1 H28 H 1 1.191 1 H47 bmse000482 1 46 1 1 1 H41 H 1 2.190 4 H48 bmse000482 1 47 1 1 1 H42 H 1 1.866 4 H49 bmse000482 1 48 1 1 1 H49 H 1 5.735 1 H50 bmse000482 1 49 1 1 1 H25 H 1 2.128 1 H51 bmse000482 1 50 1 1 1 H24 H 1 2.128 1 H52 bmse000482 1 51 1 1 1 H26 H 1 2.128 1 H53 bmse000482 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 10 bmse000482 1 1 14 bmse000482 1 1 15 bmse000482 1 1 18 bmse000482 1 2 23 bmse000482 1 2 32 bmse000482 1 2 33 bmse000482 1 2 39 bmse000482 1 2 40 bmse000482 1 2 41 bmse000482 1 2 42 bmse000482 1 2 46 bmse000482 1 2 47 bmse000482 1 3 30 bmse000482 1 3 31 bmse000482 1 4 34 bmse000482 1 4 35 bmse000482 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000482 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 7002.80112044818 bmse000482 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000482 1 4 $software_4 bmse000482 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000482 1 2 bmse000482 1 3 bmse000482 1 4 bmse000482 1 5 bmse000482 1 6 bmse000482 1 7 bmse000482 1 8 bmse000482 1 9 bmse000482 1 10 bmse000482 1 11 bmse000482 1 12 bmse000482 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 integration bmse000482 1 2 1 integration bmse000482 1 3 4 integration bmse000482 1 4 1 integration bmse000482 1 5 3 integration bmse000482 1 6 2 integration bmse000482 1 7 1 integration bmse000482 1 8 7 integration bmse000482 1 9 1 integration bmse000482 1 10 4 integration bmse000482 1 11 2 integration bmse000482 1 12 3 integration bmse000482 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.735 s bmse000482 1 2 1 2.541 s bmse000482 1 3 1 2.366 s bmse000482 1 4 1 2.190 s bmse000482 1 5 1 2.128 s bmse000482 1 6 1 2.049 s bmse000482 1 7 1 1.866 s bmse000482 1 8 1 1.588 s bmse000482 1 9 1 1.268 s bmse000482 1 10 1 1.191 s bmse000482 1 11 1 1.028 s bmse000482 1 12 1 0.669 s bmse000482 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.735 1 1 1 H49 bmse000482 1 2 1 2.541 1 1 1 H51 bmse000482 1 3 1 2.366 1 1 1 H50 bmse000482 1 3 1 2.366 1 1 1 H35 bmse000482 1 3 1 2.366 1 1 1 H36 bmse000482 1 3 1 2.366 1 1 1 H33 bmse000482 1 3 1 2.366 1 1 1 H34 bmse000482 1 3 1 2.366 1 1 1 H45 bmse000482 1 3 1 2.366 1 1 1 H46 bmse000482 1 3 1 2.366 1 1 1 H41 bmse000482 1 3 1 2.366 1 1 1 H42 bmse000482 1 4 1 2.190 1 1 1 H37 bmse000482 1 4 1 2.190 1 1 1 H38 bmse000482 1 4 1 2.190 1 1 1 H50 bmse000482 1 4 1 2.190 1 1 1 H35 bmse000482 1 4 1 2.190 1 1 1 H36 bmse000482 1 4 1 2.190 1 1 1 H33 bmse000482 1 4 1 2.190 1 1 1 H34 bmse000482 1 4 1 2.190 1 1 1 H45 bmse000482 1 4 1 2.190 1 1 1 H46 bmse000482 1 4 1 2.190 1 1 1 H41 bmse000482 1 4 1 2.190 1 1 1 H42 bmse000482 1 5 1 2.128 1 1 1 H25 bmse000482 1 5 1 2.128 1 1 1 H24 bmse000482 1 5 1 2.128 1 1 1 H26 bmse000482 1 6 1 2.049 1 1 1 H47 bmse000482 1 6 1 2.049 1 1 1 H48 bmse000482 1 7 1 1.866 1 1 1 H39 bmse000482 1 7 1 1.866 1 1 1 H40 bmse000482 1 7 1 1.866 1 1 1 H50 bmse000482 1 7 1 1.866 1 1 1 H35 bmse000482 1 7 1 1.866 1 1 1 H36 bmse000482 1 7 1 1.866 1 1 1 H33 bmse000482 1 7 1 1.866 1 1 1 H34 bmse000482 1 7 1 1.866 1 1 1 H45 bmse000482 1 7 1 1.866 1 1 1 H46 bmse000482 1 7 1 1.866 1 1 1 H41 bmse000482 1 7 1 1.866 1 1 1 H42 bmse000482 1 8 1 1.588 1 1 1 H43 bmse000482 1 8 1 1.588 1 1 1 H44 bmse000482 1 8 1 1.588 1 1 1 H37 bmse000482 1 8 1 1.588 1 1 1 H38 bmse000482 1 8 1 1.588 1 1 1 H50 bmse000482 1 8 1 1.588 1 1 1 H35 bmse000482 1 8 1 1.588 1 1 1 H36 bmse000482 1 8 1 1.588 1 1 1 H33 bmse000482 1 8 1 1.588 1 1 1 H34 bmse000482 1 8 1 1.588 1 1 1 H45 bmse000482 1 8 1 1.588 1 1 1 H46 bmse000482 1 8 1 1.588 1 1 1 H41 bmse000482 1 8 1 1.588 1 1 1 H42 bmse000482 1 9 1 1.268 1 1 1 H39 bmse000482 1 9 1 1.268 1 1 1 H40 bmse000482 1 9 1 1.268 1 1 1 H50 bmse000482 1 9 1 1.268 1 1 1 H35 bmse000482 1 9 1 1.268 1 1 1 H36 bmse000482 1 9 1 1.268 1 1 1 H33 bmse000482 1 9 1 1.268 1 1 1 H34 bmse000482 1 9 1 1.268 1 1 1 H45 bmse000482 1 9 1 1.268 1 1 1 H46 bmse000482 1 9 1 1.268 1 1 1 H41 bmse000482 1 9 1 1.268 1 1 1 H42 bmse000482 1 10 1 1.191 1 1 1 H27 bmse000482 1 10 1 1.191 1 1 1 H29 bmse000482 1 10 1 1.191 1 1 1 H28 bmse000482 1 10 1 1.191 1 1 1 H52 bmse000482 1 11 1 1.028 1 1 1 H53 bmse000482 1 11 1 1.028 1 1 1 H50 bmse000482 1 11 1 1.028 1 1 1 H35 bmse000482 1 11 1 1.028 1 1 1 H36 bmse000482 1 11 1 1.028 1 1 1 H33 bmse000482 1 11 1 1.028 1 1 1 H34 bmse000482 1 11 1 1.028 1 1 1 H45 bmse000482 1 11 1 1.028 1 1 1 H46 bmse000482 1 11 1 1.028 1 1 1 H41 bmse000482 1 11 1 1.028 1 1 1 H42 bmse000482 1 12 1 0.669 1 1 1 H30 bmse000482 1 12 1 0.669 1 1 1 H32 bmse000482 1 12 1 0.669 1 1 1 H31 bmse000482 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000482 1 2 bmse000482 1 3 bmse000482 1 4 bmse000482 1 5 bmse000482 1 6 bmse000482 1 7 bmse000482 1 8 bmse000482 1 9 bmse000482 1 10 bmse000482 1 11 bmse000482 1 12 bmse000482 1 13 bmse000482 1 14 bmse000482 1 15 bmse000482 1 16 bmse000482 1 17 bmse000482 1 18 bmse000482 1 19 bmse000482 1 20 bmse000482 1 21 bmse000482 1 22 bmse000482 1 23 bmse000482 1 24 bmse000482 1 25 bmse000482 1 26 bmse000482 1 27 bmse000482 1 28 bmse000482 1 29 bmse000482 1 30 bmse000482 1 31 bmse000482 1 32 bmse000482 1 33 bmse000482 1 34 bmse000482 1 35 bmse000482 1 36 bmse000482 1 37 bmse000482 1 38 bmse000482 1 39 bmse000482 1 40 bmse000482 1 41 bmse000482 1 42 bmse000482 1 43 bmse000482 1 44 bmse000482 1 45 bmse000482 1 46 bmse000482 1 47 bmse000482 1 48 bmse000482 1 49 bmse000482 1 50 bmse000482 1 51 bmse000482 1 52 bmse000482 1 53 bmse000482 1 54 bmse000482 1 55 bmse000482 1 56 bmse000482 1 57 bmse000482 1 58 bmse000482 1 59 bmse000482 1 60 bmse000482 1 61 bmse000482 1 62 bmse000482 1 63 bmse000482 1 64 bmse000482 1 65 bmse000482 1 66 bmse000482 1 67 bmse000482 1 68 bmse000482 1 69 bmse000482 1 70 bmse000482 1 71 bmse000482 1 72 bmse000482 1 73 bmse000482 1 74 bmse000482 1 75 bmse000482 1 76 bmse000482 1 77 bmse000482 1 78 bmse000482 1 79 bmse000482 1 80 bmse000482 1 81 bmse000482 1 82 bmse000482 1 83 bmse000482 1 84 bmse000482 1 85 bmse000482 1 86 bmse000482 1 87 bmse000482 1 88 bmse000482 1 89 bmse000482 1 90 bmse000482 1 91 bmse000482 1 92 bmse000482 1 93 bmse000482 1 94 bmse000482 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 16.338 Height bmse000482 1 2 6.096 Height bmse000482 1 3 12.417 Height bmse000482 1 4 6.269 Height bmse000482 1 5 2.687 Height bmse000482 1 6 2.999 Height bmse000482 1 7 8.606 Height bmse000482 1 8 8.963 Height bmse000482 1 9 11.937 Height bmse000482 1 10 12.156 Height bmse000482 1 11 9.940 Height bmse000482 1 12 11.255 Height bmse000482 1 13 7.633 Height bmse000482 1 14 3.525 Height bmse000482 1 15 4.469 Height bmse000482 1 16 3.076 Height bmse000482 1 17 6.672 Height bmse000482 1 18 8.614 Height bmse000482 1 19 7.200 Height bmse000482 1 20 4.753 Height bmse000482 1 21 5.589 Height bmse000482 1 22 4.334 Height bmse000482 1 23 3.313 Height bmse000482 1 24 6.552 Height bmse000482 1 25 6.522 Height bmse000482 1 26 6.644 Height bmse000482 1 27 3.224 Height bmse000482 1 28 3.132 Height bmse000482 1 29 97.521 Height bmse000482 1 30 8.476 Height bmse000482 1 31 9.009 Height bmse000482 1 32 11.971 Height bmse000482 1 33 9.198 Height bmse000482 1 34 6.353 Height bmse000482 1 35 6.885 Height bmse000482 1 36 7.495 Height bmse000482 1 37 5.605 Height bmse000482 1 38 4.727 Height bmse000482 1 39 5.683 Height bmse000482 1 40 4.974 Height bmse000482 1 41 4.619 Height bmse000482 1 42 9.117 Height bmse000482 1 43 5.869 Height bmse000482 1 44 7.509 Height bmse000482 1 45 6.054 Height bmse000482 1 46 11.736 Height bmse000482 1 47 15.234 Height bmse000482 1 48 10.705 Height bmse000482 1 49 9.555 Height bmse000482 1 50 9.987 Height bmse000482 1 51 5.926 Height bmse000482 1 52 6.103 Height bmse000482 1 53 7.661 Height bmse000482 1 54 6.907 Height bmse000482 1 55 7.913 Height bmse000482 1 56 8.782 Height bmse000482 1 57 3.016 Height bmse000482 1 58 2.833 Height bmse000482 1 59 5.899 Height bmse000482 1 60 5.894 Height bmse000482 1 61 6.607 Height bmse000482 1 62 6.179 Height bmse000482 1 63 3.033 Height bmse000482 1 64 2.770 Height bmse000482 1 65 5.379 Height bmse000482 1 66 5.258 Height bmse000482 1 67 21.554 Height bmse000482 1 68 15.616 Height bmse000482 1 69 2.189 Height bmse000482 1 70 2.263 Height bmse000482 1 71 4.985 Height bmse000482 1 72 5.815 Height bmse000482 1 73 5.081 Height bmse000482 1 74 7.297 Height bmse000482 1 75 4.307 Height bmse000482 1 76 102.501 Height bmse000482 1 77 7.152 Height bmse000482 1 78 4.682 Height bmse000482 1 79 3.749 Height bmse000482 1 80 2.605 Height bmse000482 1 81 2.757 Height bmse000482 1 82 5.452 Height bmse000482 1 83 5.426 Height bmse000482 1 84 5.229 Height bmse000482 1 85 5.143 Height bmse000482 1 86 2.741 Height bmse000482 1 87 2.691 Height bmse000482 1 88 3.327 Height bmse000482 1 89 4.632 Height bmse000482 1 90 5.806 Height bmse000482 1 91 6.416 Height bmse000482 1 92 3.561 Height bmse000482 1 93 3.109 Height bmse000482 1 94 97.918 Height bmse000482 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.735 bmse000482 1 2 1 2.559 bmse000482 1 3 1 2.541 bmse000482 1 4 1 2.522 bmse000482 1 5 1 2.468 bmse000482 1 6 1 2.457 bmse000482 1 7 1 2.434 bmse000482 1 8 1 2.425 bmse000482 1 9 1 2.406 bmse000482 1 10 1 2.395 bmse000482 1 11 1 2.371 bmse000482 1 12 1 2.365 bmse000482 1 13 1 2.356 bmse000482 1 14 1 2.338 bmse000482 1 15 1 2.330 bmse000482 1 16 1 2.323 bmse000482 1 17 1 2.304 bmse000482 1 18 1 2.297 bmse000482 1 19 1 2.292 bmse000482 1 20 1 2.275 bmse000482 1 21 1 2.271 bmse000482 1 22 1 2.263 bmse000482 1 23 1 2.221 bmse000482 1 24 1 2.203 bmse000482 1 25 1 2.198 bmse000482 1 26 1 2.179 bmse000482 1 27 1 2.157 bmse000482 1 28 1 2.152 bmse000482 1 29 1 2.128 bmse000482 1 30 1 2.084 bmse000482 1 31 1 2.079 bmse000482 1 32 1 2.063 bmse000482 1 33 1 2.056 bmse000482 1 34 1 2.046 bmse000482 1 35 1 2.036 bmse000482 1 36 1 2.029 bmse000482 1 37 1 2.020 bmse000482 1 38 1 1.883 bmse000482 1 39 1 1.879 bmse000482 1 40 1 1.874 bmse000482 1 41 1 1.865 bmse000482 1 42 1 1.849 bmse000482 1 43 1 1.749 bmse000482 1 44 1 1.736 bmse000482 1 45 1 1.730 bmse000482 1 46 1 1.720 bmse000482 1 47 1 1.711 bmse000482 1 48 1 1.702 bmse000482 1 49 1 1.693 bmse000482 1 50 1 1.684 bmse000482 1 51 1 1.674 bmse000482 1 52 1 1.668 bmse000482 1 53 1 1.655 bmse000482 1 54 1 1.648 bmse000482 1 55 1 1.637 bmse000482 1 56 1 1.630 bmse000482 1 57 1 1.600 bmse000482 1 58 1 1.594 bmse000482 1 59 1 1.578 bmse000482 1 60 1 1.571 bmse000482 1 61 1 1.556 bmse000482 1 62 1 1.549 bmse000482 1 63 1 1.534 bmse000482 1 64 1 1.527 bmse000482 1 65 1 1.479 bmse000482 1 66 1 1.475 bmse000482 1 67 1 1.456 bmse000482 1 68 1 1.439 bmse000482 1 69 1 1.312 bmse000482 1 70 1 1.300 bmse000482 1 71 1 1.288 bmse000482 1 72 1 1.276 bmse000482 1 73 1 1.263 bmse000482 1 74 1 1.252 bmse000482 1 75 1 1.241 bmse000482 1 76 1 1.191 bmse000482 1 77 1 1.168 bmse000482 1 78 1 1.157 bmse000482 1 79 1 1.142 bmse000482 1 80 1 1.104 bmse000482 1 81 1 1.096 bmse000482 1 82 1 1.079 bmse000482 1 83 1 1.072 bmse000482 1 84 1 1.053 bmse000482 1 85 1 1.045 bmse000482 1 86 1 1.028 bmse000482 1 87 1 1.019 bmse000482 1 88 1 1.012 bmse000482 1 89 1 1.004 bmse000482 1 90 1 0.988 bmse000482 1 91 1 0.981 bmse000482 1 92 1 0.967 bmse000482 1 93 1 0.960 bmse000482 1 94 1 0.670 bmse000482 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000482 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 30303.0303030303 bmse000482 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000482 2 4 $software_4 bmse000482 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000482 2 2 bmse000482 2 3 bmse000482 2 4 bmse000482 2 5 bmse000482 2 6 bmse000482 2 7 bmse000482 2 8 bmse000482 2 9 bmse000482 2 10 bmse000482 2 11 bmse000482 2 12 bmse000482 2 13 bmse000482 2 14 bmse000482 2 15 bmse000482 2 16 bmse000482 2 17 bmse000482 2 18 bmse000482 2 19 bmse000482 2 20 bmse000482 2 21 bmse000482 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 209.329 bmse000482 2 2 1 199.460 bmse000482 2 3 1 170.974 bmse000482 2 4 1 123.939 bmse000482 2 5 1 63.504 bmse000482 2 6 1 56.020 bmse000482 2 7 1 53.641 bmse000482 2 8 1 43.929 bmse000482 2 9 1 38.662 bmse000482 2 10 1 38.576 bmse000482 2 11 1 35.721 bmse000482 2 12 1 35.543 bmse000482 2 13 1 33.957 bmse000482 2 14 1 32.781 bmse000482 2 15 1 31.895 bmse000482 2 16 1 31.523 bmse000482 2 17 1 24.368 bmse000482 2 18 1 22.824 bmse000482 2 19 1 21.022 bmse000482 2 20 1 17.376 bmse000482 2 21 1 13.344 bmse000482 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 209.329 1 1 1 C13 bmse000482 2 2 1 199.460 1 1 1 C15 bmse000482 2 3 1 170.974 1 1 1 C14 bmse000482 2 4 1 123.939 1 1 1 C12 bmse000482 2 5 1 63.504 1 1 1 C17 bmse000482 2 6 1 56.020 1 1 1 C18 bmse000482 2 7 1 53.641 1 1 1 C19 bmse000482 2 8 1 43.929 1 1 1 C21 bmse000482 2 9 1 38.662 1 1 1 C11 bmse000482 2 10 1 38.576 1 1 1 C20 bmse000482 2 11 1 35.721 1 1 1 C5 bmse000482 2 11 1 35.721 1 1 1 C4 bmse000482 2 11 1 35.721 1 1 1 C10 bmse000482 2 11 1 35.721 1 1 1 C8 bmse000482 2 12 1 35.543 1 1 1 C16 bmse000482 2 13 1 33.957 1 1 1 C5 bmse000482 2 13 1 33.957 1 1 1 C4 bmse000482 2 13 1 33.957 1 1 1 C10 bmse000482 2 13 1 33.957 1 1 1 C8 bmse000482 2 14 1 32.781 1 1 1 C5 bmse000482 2 14 1 32.781 1 1 1 C4 bmse000482 2 14 1 32.781 1 1 1 C10 bmse000482 2 14 1 32.781 1 1 1 C8 bmse000482 2 15 1 31.895 1 1 1 C5 bmse000482 2 15 1 31.895 1 1 1 C4 bmse000482 2 15 1 31.895 1 1 1 C10 bmse000482 2 15 1 31.895 1 1 1 C8 bmse000482 2 16 1 31.523 1 1 1 C1 bmse000482 2 17 1 24.368 1 1 1 C7 bmse000482 2 18 1 22.824 1 1 1 C6 bmse000482 2 19 1 21.022 1 1 1 C9 bmse000482 2 20 1 17.376 1 1 1 C2 bmse000482 2 21 1 13.344 1 1 1 C3 bmse000482 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000482 2 2 bmse000482 2 3 bmse000482 2 4 bmse000482 2 5 bmse000482 2 6 bmse000482 2 7 bmse000482 2 8 bmse000482 2 9 bmse000482 2 10 bmse000482 2 11 bmse000482 2 12 bmse000482 2 13 bmse000482 2 14 bmse000482 2 15 bmse000482 2 16 bmse000482 2 17 bmse000482 2 18 bmse000482 2 19 bmse000482 2 20 bmse000482 2 21 bmse000482 2 22 bmse000482 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 33.188 Height bmse000482 2 2 33.277 Height bmse000482 2 3 36.195 Height bmse000482 2 4 102.010 Height bmse000482 2 5 81.273 Height bmse000482 2 6 85.632 Height bmse000482 2 7 85.594 Height bmse000482 2 8 40.695 Height bmse000482 2 9 74.832 Height bmse000482 2 10 46.576 Height bmse000482 2 11 67.462 Height bmse000482 2 12 72.037 Height bmse000482 2 13 80.695 Height bmse000482 2 14 86.141 Height bmse000482 2 15 70.895 Height bmse000482 2 16 41.842 Height bmse000482 2 17 72.932 Height bmse000482 2 18 66.295 Height bmse000482 2 19 77.253 Height bmse000482 2 20 77.348 Height bmse000482 2 21 52.494 Height bmse000482 2 22 51.928 Height bmse000482 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 209.325 bmse000482 2 2 1 199.464 bmse000482 2 3 1 170.977 bmse000482 2 4 1 123.947 bmse000482 2 5 1 63.518 bmse000482 2 6 1 56.037 bmse000482 2 7 1 53.654 bmse000482 2 8 1 43.939 bmse000482 2 9 1 38.679 bmse000482 2 10 1 38.594 bmse000482 2 11 1 35.738 bmse000482 2 12 1 35.565 bmse000482 2 13 1 33.974 bmse000482 2 14 1 32.806 bmse000482 2 15 1 31.913 bmse000482 2 16 1 31.538 bmse000482 2 17 1 24.389 bmse000482 2 18 1 22.846 bmse000482 2 19 1 21.041 bmse000482 2 20 1 17.399 bmse000482 2 21 1 13.371 bmse000482 2 22 1 13.356 bmse000482 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000482 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000482 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000482 3 4 $software_4 bmse000482 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000482 3 2 bmse000482 3 3 bmse000482 3 4 bmse000482 3 5 bmse000482 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 123.939 bmse000482 3 2 1 63.500 bmse000482 3 3 1 56.022 bmse000482 3 4 1 53.640 bmse000482 3 5 1 35.550 bmse000482 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 123.939 1 1 1 C12 bmse000482 3 2 1 63.500 1 1 1 C17 bmse000482 3 3 1 56.022 1 1 1 C18 bmse000482 3 4 1 53.640 1 1 1 C19 bmse000482 3 5 1 35.550 1 1 1 C16 bmse000482 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000482 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000482 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000482 4 4 $software_4 bmse000482 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000482 4 2 bmse000482 4 3 bmse000482 4 4 bmse000482 4 5 bmse000482 4 6 bmse000482 4 7 bmse000482 4 8 bmse000482 4 9 bmse000482 4 10 bmse000482 4 11 bmse000482 4 12 bmse000482 4 13 bmse000482 4 14 bmse000482 4 15 bmse000482 4 16 bmse000482 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 123.939 positive bmse000482 4 2 1 63.500 positive bmse000482 4 3 1 56.022 positive bmse000482 4 4 1 53.640 positive bmse000482 4 5 1 38.664 negative bmse000482 4 6 1 35.726 negative bmse000482 4 7 1 35.550 positive bmse000482 4 8 1 33.962 negative bmse000482 4 9 1 32.788 negative bmse000482 4 10 1 31.896 negative bmse000482 4 11 1 31.523 positive bmse000482 4 12 1 24.369 negative bmse000482 4 13 1 22.830 negative bmse000482 4 14 1 21.024 negative bmse000482 4 15 1 17.376 positive bmse000482 4 16 1 13.349 positive bmse000482 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 123.939 1 1 1 C12 bmse000482 4 2 1 63.500 1 1 1 C17 bmse000482 4 3 1 56.022 1 1 1 C18 bmse000482 4 4 1 53.640 1 1 1 C19 bmse000482 4 5 1 38.664 1 1 1 C11 bmse000482 4 6 1 35.726 1 1 1 C5 bmse000482 4 6 1 35.726 1 1 1 C4 bmse000482 4 6 1 35.726 1 1 1 C10 bmse000482 4 6 1 35.726 1 1 1 C8 bmse000482 4 7 1 35.550 1 1 1 C16 bmse000482 4 8 1 33.962 1 1 1 C5 bmse000482 4 8 1 33.962 1 1 1 C4 bmse000482 4 8 1 33.962 1 1 1 C10 bmse000482 4 8 1 33.962 1 1 1 C8 bmse000482 4 9 1 32.788 1 1 1 C5 bmse000482 4 9 1 32.788 1 1 1 C4 bmse000482 4 9 1 32.788 1 1 1 C10 bmse000482 4 9 1 32.788 1 1 1 C8 bmse000482 4 10 1 31.896 1 1 1 C5 bmse000482 4 10 1 31.896 1 1 1 C4 bmse000482 4 10 1 31.896 1 1 1 C10 bmse000482 4 10 1 31.896 1 1 1 C8 bmse000482 4 11 1 31.523 1 1 1 C1 bmse000482 4 12 1 24.369 1 1 1 C7 bmse000482 4 13 1 22.830 1 1 1 C6 bmse000482 4 14 1 21.024 1 1 1 C9 bmse000482 4 15 1 17.376 1 1 1 C2 bmse000482 4 16 1 13.349 1 1 1 C3 bmse000482 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000482 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6009.61538461538 bmse000482 5 2 C 13 'Full C' 22434.0998317442 bmse000482 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000482 5 3 $software_3 bmse000482 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000482 5 2 bmse000482 5 3 bmse000482 5 4 bmse000482 5 5 bmse000482 5 6 bmse000482 5 7 bmse000482 5 8 bmse000482 5 9 bmse000482 5 10 bmse000482 5 11 bmse000482 5 12 bmse000482 5 13 bmse000482 5 14 bmse000482 5 15 bmse000482 5 16 bmse000482 5 17 bmse000482 5 18 bmse000482 5 19 bmse000482 5 20 bmse000482 5 21 bmse000482 5 22 bmse000482 5 23 bmse000482 5 24 bmse000482 5 25 bmse000482 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.732 bmse000482 5 1 2 123.808 bmse000482 5 2 1 2.538 bmse000482 5 2 2 63.163 bmse000482 5 3 1 1.177 bmse000482 5 3 2 55.502 bmse000482 5 4 1 0.985 bmse000482 5 4 2 53.403 bmse000482 5 5 1 2.072 bmse000482 5 5 2 38.086 bmse000482 5 6 1 1.451 bmse000482 5 6 2 38.059 bmse000482 5 7 1 2.042 bmse000482 5 7 2 35.263 bmse000482 5 8 1 1.713 bmse000482 5 8 2 35.263 bmse000482 5 9 1 1.566 bmse000482 5 9 2 35.279 bmse000482 5 10 1 2.446 bmse000482 5 10 2 33.866 bmse000482 5 11 1 2.401 bmse000482 5 11 2 33.841 bmse000482 5 12 1 2.334 bmse000482 5 12 2 33.834 bmse000482 5 13 1 2.401 bmse000482 5 13 2 32.494 bmse000482 5 14 1 2.282 bmse000482 5 14 2 32.487 bmse000482 5 15 1 1.866 bmse000482 5 15 2 31.783 bmse000482 5 16 1 1.060 bmse000482 5 16 2 31.783 bmse000482 5 17 1 2.126 bmse000482 5 17 2 31.086 bmse000482 5 18 1 1.729 bmse000482 5 18 2 24.113 bmse000482 5 19 1 1.274 bmse000482 5 19 2 24.113 bmse000482 5 20 1 2.191 bmse000482 5 20 2 22.674 bmse000482 5 21 1 1.683 bmse000482 5 21 2 22.679 bmse000482 5 22 1 1.629 bmse000482 5 22 2 20.634 bmse000482 5 23 1 1.457 bmse000482 5 23 2 20.634 bmse000482 5 24 1 1.190 bmse000482 5 24 2 17.146 bmse000482 5 25 1 0.669 bmse000482 5 25 2 12.960 bmse000482 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.732 1 1 1 H49 ? bmse000482 5 1 2 123.808 1 1 1 C12 ? bmse000482 5 2 1 2.538 1 1 1 H51 ? bmse000482 5 2 2 63.163 1 1 1 C17 ? bmse000482 5 3 1 1.177 1 1 1 H52 ? bmse000482 5 3 2 55.502 1 1 1 C18 'Long range coupling with peak(s) to c5, 11' bmse000482 5 4 1 0.985 1 1 1 H53 ? bmse000482 5 4 2 53.403 1 1 1 C19 'Long range coupling with peak(s) to c 5, 10' bmse000482 5 5 1 2.072 1 1 1 H47 ? bmse000482 5 5 1 2.072 1 1 1 H48 ? bmse000482 5 5 2 38.086 1 1 1 C11 ? bmse000482 5 6 1 1.451 1 1 1 H50 ? bmse000482 5 6 1 1.451 1 1 1 H35 ? bmse000482 5 6 1 1.451 1 1 1 H36 ? bmse000482 5 6 1 1.451 1 1 1 H33 ? bmse000482 5 6 1 1.451 1 1 1 H34 ? bmse000482 5 6 1 1.451 1 1 1 H45 ? bmse000482 5 6 1 1.451 1 1 1 H46 ? bmse000482 5 6 1 1.451 1 1 1 H41 ? bmse000482 5 6 1 1.451 1 1 1 H42 ? bmse000482 5 6 2 38.059 1 1 1 C16 ? bmse000482 5 6 2 38.059 1 1 1 C5 ? bmse000482 5 6 2 38.059 1 1 1 C4 ? bmse000482 5 6 2 38.059 1 1 1 C10 ? bmse000482 5 6 2 38.059 1 1 1 C8 ? bmse000482 5 7 1 2.042 1 1 1 H50 ? bmse000482 5 7 1 2.042 1 1 1 H35 ? bmse000482 5 7 1 2.042 1 1 1 H36 ? bmse000482 5 7 1 2.042 1 1 1 H33 ? bmse000482 5 7 1 2.042 1 1 1 H34 ? bmse000482 5 7 1 2.042 1 1 1 H45 ? bmse000482 5 7 1 2.042 1 1 1 H46 ? bmse000482 5 7 1 2.042 1 1 1 H41 ? bmse000482 5 7 1 2.042 1 1 1 H42 ? bmse000482 5 7 2 35.263 1 1 1 C16 ? bmse000482 5 7 2 35.263 1 1 1 C5 ? bmse000482 5 7 2 35.263 1 1 1 C4 ? bmse000482 5 7 2 35.263 1 1 1 C10 ? bmse000482 5 7 2 35.263 1 1 1 C8 ? bmse000482 5 8 1 1.713 1 1 1 H50 ? bmse000482 5 8 1 1.713 1 1 1 H35 ? bmse000482 5 8 1 1.713 1 1 1 H36 ? bmse000482 5 8 1 1.713 1 1 1 H33 ? bmse000482 5 8 1 1.713 1 1 1 H34 ? bmse000482 5 8 1 1.713 1 1 1 H45 ? bmse000482 5 8 1 1.713 1 1 1 H46 ? bmse000482 5 8 1 1.713 1 1 1 H41 ? bmse000482 5 8 1 1.713 1 1 1 H42 ? bmse000482 5 8 2 35.263 1 1 1 C16 ? bmse000482 5 8 2 35.263 1 1 1 C5 ? bmse000482 5 8 2 35.263 1 1 1 C4 ? bmse000482 5 8 2 35.263 1 1 1 C10 ? bmse000482 5 8 2 35.263 1 1 1 C8 ? bmse000482 5 9 1 1.566 1 1 1 H50 ? bmse000482 5 9 1 1.566 1 1 1 H35 ? bmse000482 5 9 1 1.566 1 1 1 H36 ? bmse000482 5 9 1 1.566 1 1 1 H33 ? bmse000482 5 9 1 1.566 1 1 1 H34 ? bmse000482 5 9 1 1.566 1 1 1 H45 ? bmse000482 5 9 1 1.566 1 1 1 H46 ? bmse000482 5 9 1 1.566 1 1 1 H41 ? bmse000482 5 9 1 1.566 1 1 1 H42 ? bmse000482 5 9 2 35.279 1 1 1 C16 ? bmse000482 5 9 2 35.279 1 1 1 C5 ? bmse000482 5 9 2 35.279 1 1 1 C4 ? bmse000482 5 9 2 35.279 1 1 1 C10 ? bmse000482 5 9 2 35.279 1 1 1 C8 ? bmse000482 5 10 1 2.446 1 1 1 H50 ? bmse000482 5 10 1 2.446 1 1 1 H35 ? bmse000482 5 10 1 2.446 1 1 1 H36 ? bmse000482 5 10 1 2.446 1 1 1 H33 ? bmse000482 5 10 1 2.446 1 1 1 H34 ? bmse000482 5 10 1 2.446 1 1 1 H45 ? bmse000482 5 10 1 2.446 1 1 1 H46 ? bmse000482 5 10 1 2.446 1 1 1 H41 ? bmse000482 5 10 1 2.446 1 1 1 H42 ? bmse000482 5 10 2 33.866 1 1 1 C16 ? bmse000482 5 10 2 33.866 1 1 1 C5 ? bmse000482 5 10 2 33.866 1 1 1 C4 ? bmse000482 5 10 2 33.866 1 1 1 C10 ? bmse000482 5 10 2 33.866 1 1 1 C8 ? bmse000482 5 11 1 2.401 1 1 1 H50 ? bmse000482 5 11 1 2.401 1 1 1 H35 ? bmse000482 5 11 1 2.401 1 1 1 H36 ? bmse000482 5 11 1 2.401 1 1 1 H33 ? bmse000482 5 11 1 2.401 1 1 1 H34 ? bmse000482 5 11 1 2.401 1 1 1 H45 ? bmse000482 5 11 1 2.401 1 1 1 H46 ? bmse000482 5 11 1 2.401 1 1 1 H41 ? bmse000482 5 11 1 2.401 1 1 1 H42 ? bmse000482 5 11 2 33.841 1 1 1 C16 ? bmse000482 5 11 2 33.841 1 1 1 C5 ? bmse000482 5 11 2 33.841 1 1 1 C4 ? bmse000482 5 11 2 33.841 1 1 1 C10 ? bmse000482 5 11 2 33.841 1 1 1 C8 ? bmse000482 5 12 1 2.334 1 1 1 H50 ? bmse000482 5 12 1 2.334 1 1 1 H35 ? bmse000482 5 12 1 2.334 1 1 1 H36 ? bmse000482 5 12 1 2.334 1 1 1 H33 ? bmse000482 5 12 1 2.334 1 1 1 H34 ? bmse000482 5 12 1 2.334 1 1 1 H45 ? bmse000482 5 12 1 2.334 1 1 1 H46 ? bmse000482 5 12 1 2.334 1 1 1 H41 ? bmse000482 5 12 1 2.334 1 1 1 H42 ? bmse000482 5 12 2 33.834 1 1 1 C16 ? bmse000482 5 12 2 33.834 1 1 1 C5 ? bmse000482 5 12 2 33.834 1 1 1 C4 ? bmse000482 5 12 2 33.834 1 1 1 C10 ? bmse000482 5 12 2 33.834 1 1 1 C8 ? bmse000482 5 13 1 2.401 1 1 1 H50 ? bmse000482 5 13 1 2.401 1 1 1 H35 ? bmse000482 5 13 1 2.401 1 1 1 H36 ? bmse000482 5 13 1 2.401 1 1 1 H33 ? bmse000482 5 13 1 2.401 1 1 1 H34 ? bmse000482 5 13 1 2.401 1 1 1 H45 ? bmse000482 5 13 1 2.401 1 1 1 H46 ? bmse000482 5 13 1 2.401 1 1 1 H41 ? bmse000482 5 13 1 2.401 1 1 1 H42 ? bmse000482 5 13 2 32.494 1 1 1 C16 ? bmse000482 5 13 2 32.494 1 1 1 C5 ? bmse000482 5 13 2 32.494 1 1 1 C4 ? bmse000482 5 13 2 32.494 1 1 1 C10 ? bmse000482 5 13 2 32.494 1 1 1 C8 ? bmse000482 5 14 1 2.282 1 1 1 H50 ? bmse000482 5 14 1 2.282 1 1 1 H35 ? bmse000482 5 14 1 2.282 1 1 1 H36 ? bmse000482 5 14 1 2.282 1 1 1 H33 ? bmse000482 5 14 1 2.282 1 1 1 H34 ? bmse000482 5 14 1 2.282 1 1 1 H45 ? bmse000482 5 14 1 2.282 1 1 1 H46 ? bmse000482 5 14 1 2.282 1 1 1 H41 ? bmse000482 5 14 1 2.282 1 1 1 H42 ? bmse000482 5 14 2 32.487 1 1 1 C16 ? bmse000482 5 14 2 32.487 1 1 1 C5 ? bmse000482 5 14 2 32.487 1 1 1 C4 ? bmse000482 5 14 2 32.487 1 1 1 C10 ? bmse000482 5 14 2 32.487 1 1 1 C8 ? bmse000482 5 15 1 1.866 1 1 1 H50 ? bmse000482 5 15 1 1.866 1 1 1 H35 ? bmse000482 5 15 1 1.866 1 1 1 H36 ? bmse000482 5 15 1 1.866 1 1 1 H33 ? bmse000482 5 15 1 1.866 1 1 1 H34 ? bmse000482 5 15 1 1.866 1 1 1 H45 ? bmse000482 5 15 1 1.866 1 1 1 H46 ? bmse000482 5 15 1 1.866 1 1 1 H41 ? bmse000482 5 15 1 1.866 1 1 1 H42 ? bmse000482 5 15 2 31.783 1 1 1 C16 ? bmse000482 5 15 2 31.783 1 1 1 C5 ? bmse000482 5 15 2 31.783 1 1 1 C4 ? bmse000482 5 15 2 31.783 1 1 1 C10 ? bmse000482 5 15 2 31.783 1 1 1 C8 ? bmse000482 5 16 1 1.060 1 1 1 H50 ? bmse000482 5 16 1 1.060 1 1 1 H35 ? bmse000482 5 16 1 1.060 1 1 1 H36 ? bmse000482 5 16 1 1.060 1 1 1 H33 ? bmse000482 5 16 1 1.060 1 1 1 H34 ? bmse000482 5 16 1 1.060 1 1 1 H45 ? bmse000482 5 16 1 1.060 1 1 1 H46 ? bmse000482 5 16 1 1.060 1 1 1 H41 ? bmse000482 5 16 1 1.060 1 1 1 H42 ? bmse000482 5 16 2 31.783 1 1 1 C16 ? bmse000482 5 16 2 31.783 1 1 1 C5 ? bmse000482 5 16 2 31.783 1 1 1 C4 ? bmse000482 5 16 2 31.783 1 1 1 C10 ? bmse000482 5 16 2 31.783 1 1 1 C8 ? bmse000482 5 17 1 2.126 1 1 1 H25 ? bmse000482 5 17 1 2.126 1 1 1 H24 ? bmse000482 5 17 1 2.126 1 1 1 H26 ? bmse000482 5 17 2 31.086 1 1 1 C1 ? bmse000482 5 18 1 1.729 1 1 1 H39 ? bmse000482 5 18 1 1.729 1 1 1 H40 ? bmse000482 5 18 1 1.729 1 1 1 H50 ? bmse000482 5 18 1 1.729 1 1 1 H35 ? bmse000482 5 18 1 1.729 1 1 1 H36 ? bmse000482 5 18 1 1.729 1 1 1 H33 ? bmse000482 5 18 1 1.729 1 1 1 H34 ? bmse000482 5 18 1 1.729 1 1 1 H45 ? bmse000482 5 18 1 1.729 1 1 1 H46 ? bmse000482 5 18 1 1.729 1 1 1 H41 ? bmse000482 5 18 1 1.729 1 1 1 H42 ? bmse000482 5 18 2 24.113 1 1 1 C7 'Long range coupling with peak(s) to c 3' bmse000482 5 19 1 1.274 1 1 1 H39 ? bmse000482 5 19 1 1.274 1 1 1 H40 ? bmse000482 5 19 1 1.274 1 1 1 H50 ? bmse000482 5 19 1 1.274 1 1 1 H35 ? bmse000482 5 19 1 1.274 1 1 1 H36 ? bmse000482 5 19 1 1.274 1 1 1 H33 ? bmse000482 5 19 1 1.274 1 1 1 H34 ? bmse000482 5 19 1 1.274 1 1 1 H45 ? bmse000482 5 19 1 1.274 1 1 1 H46 ? bmse000482 5 19 1 1.274 1 1 1 H41 ? bmse000482 5 19 1 1.274 1 1 1 H42 ? bmse000482 5 19 2 24.113 1 1 1 C7 ? bmse000482 5 20 1 2.191 1 1 1 H37 ? bmse000482 5 20 1 2.191 1 1 1 H38 ? bmse000482 5 20 1 2.191 1 1 1 H50 ? bmse000482 5 20 1 2.191 1 1 1 H35 ? bmse000482 5 20 1 2.191 1 1 1 H36 ? bmse000482 5 20 1 2.191 1 1 1 H33 ? bmse000482 5 20 1 2.191 1 1 1 H34 ? bmse000482 5 20 1 2.191 1 1 1 H45 ? bmse000482 5 20 1 2.191 1 1 1 H46 ? bmse000482 5 20 1 2.191 1 1 1 H41 ? bmse000482 5 20 1 2.191 1 1 1 H42 ? bmse000482 5 20 2 22.674 1 1 1 C6 'Long range coupling with peak(s) to c 8' bmse000482 5 21 1 1.683 1 1 1 H37 ? bmse000482 5 21 1 1.683 1 1 1 H38 ? bmse000482 5 21 1 1.683 1 1 1 H50 ? bmse000482 5 21 1 1.683 1 1 1 H35 ? bmse000482 5 21 1 1.683 1 1 1 H36 ? bmse000482 5 21 1 1.683 1 1 1 H33 ? bmse000482 5 21 1 1.683 1 1 1 H34 ? bmse000482 5 21 1 1.683 1 1 1 H45 ? bmse000482 5 21 1 1.683 1 1 1 H46 ? bmse000482 5 21 1 1.683 1 1 1 H41 ? bmse000482 5 21 1 1.683 1 1 1 H42 ? bmse000482 5 21 2 22.679 1 1 1 C6 ? bmse000482 5 22 1 1.629 1 1 1 H43 ? bmse000482 5 22 1 1.629 1 1 1 H44 ? bmse000482 5 22 1 1.629 1 1 1 H50 ? bmse000482 5 22 1 1.629 1 1 1 H35 ? bmse000482 5 22 1 1.629 1 1 1 H36 ? bmse000482 5 22 1 1.629 1 1 1 H33 ? bmse000482 5 22 1 1.629 1 1 1 H34 ? bmse000482 5 22 1 1.629 1 1 1 H45 ? bmse000482 5 22 1 1.629 1 1 1 H46 ? bmse000482 5 22 1 1.629 1 1 1 H41 ? bmse000482 5 22 1 1.629 1 1 1 H42 ? bmse000482 5 22 2 20.634 1 1 1 C9 ? bmse000482 5 23 1 1.457 1 1 1 H43 ? bmse000482 5 23 1 1.457 1 1 1 H44 ? bmse000482 5 23 1 1.457 1 1 1 H50 ? bmse000482 5 23 1 1.457 1 1 1 H35 ? bmse000482 5 23 1 1.457 1 1 1 H36 ? bmse000482 5 23 1 1.457 1 1 1 H33 ? bmse000482 5 23 1 1.457 1 1 1 H34 ? bmse000482 5 23 1 1.457 1 1 1 H45 ? bmse000482 5 23 1 1.457 1 1 1 H46 ? bmse000482 5 23 1 1.457 1 1 1 H41 ? bmse000482 5 23 1 1.457 1 1 1 H42 ? bmse000482 5 23 2 20.634 1 1 1 C9 ? bmse000482 5 24 1 1.190 1 1 1 H27 ? bmse000482 5 24 1 1.190 1 1 1 H29 ? bmse000482 5 24 1 1.190 1 1 1 H28 ? bmse000482 5 24 2 17.146 1 1 1 C2 ? bmse000482 5 25 1 0.669 1 1 1 H30 ? bmse000482 5 25 1 0.669 1 1 1 H32 ? bmse000482 5 25 1 0.669 1 1 1 H31 ? bmse000482 5 25 2 12.960 1 1 1 C3 ? bmse000482 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000482 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6510.41666666667 bmse000482 6 2 C 13 'Full C' 28901.7341040462 bmse000482 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000482 6 3 $software_3 bmse000482 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000482 6 2 bmse000482 6 3 bmse000482 6 4 bmse000482 6 5 bmse000482 6 6 bmse000482 6 7 bmse000482 6 8 bmse000482 6 9 bmse000482 6 10 bmse000482 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 2.147 bmse000482 6 1 2 209.833 bmse000482 6 2 1 2.150 bmse000482 6 2 2 63.360 bmse000482 6 3 1 0.687 bmse000482 6 3 2 36.360 bmse000482 6 4 1 0.687 bmse000482 6 4 2 55.951 bmse000482 6 5 1 0.687 bmse000482 6 5 2 44.118 bmse000482 6 6 1 0.687 bmse000482 6 6 2 38.665 bmse000482 6 7 1 1.221 bmse000482 6 7 2 171.665 bmse000482 6 8 1 1.212 bmse000482 6 8 2 53.508 bmse000482 6 9 1 1.208 bmse000482 6 9 2 38.685 bmse000482 6 10 1 1.208 bmse000482 6 10 2 35.341 bmse000482 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 2.147 1 1 1 H25 bmse000482 6 1 1 2.147 1 1 1 H24 bmse000482 6 1 1 2.147 1 1 1 H26 bmse000482 6 1 2 209.833 1 1 1 C13 bmse000482 6 2 1 2.150 1 1 1 H25 bmse000482 6 2 1 2.150 1 1 1 H24 bmse000482 6 2 1 2.150 1 1 1 H26 bmse000482 6 2 2 63.360 1 1 1 C17 bmse000482 6 3 1 0.687 1 1 1 H30 bmse000482 6 3 1 0.687 1 1 1 H32 bmse000482 6 3 1 0.687 1 1 1 H31 bmse000482 6 3 2 36.360 1 1 1 C17 bmse000482 6 4 1 0.687 1 1 1 H30 bmse000482 6 4 1 0.687 1 1 1 H32 bmse000482 6 4 1 0.687 1 1 1 H31 bmse000482 6 4 2 55.951 1 1 1 C18 bmse000482 6 5 1 0.687 1 1 1 H30 bmse000482 6 5 1 0.687 1 1 1 H32 bmse000482 6 5 1 0.687 1 1 1 H31 bmse000482 6 5 2 44.118 1 1 1 C21 bmse000482 6 6 1 0.687 1 1 1 H30 bmse000482 6 6 1 0.687 1 1 1 H32 bmse000482 6 6 1 0.687 1 1 1 H31 bmse000482 6 6 2 38.665 1 1 1 C11 bmse000482 6 7 1 1.221 1 1 1 H27 bmse000482 6 7 1 1.221 1 1 1 H29 bmse000482 6 7 1 1.221 1 1 1 H28 bmse000482 6 7 2 171.665 1 1 1 C14 bmse000482 6 8 1 1.212 1 1 1 H27 bmse000482 6 8 1 1.212 1 1 1 H29 bmse000482 6 8 1 1.212 1 1 1 H28 bmse000482 6 8 2 53.508 1 1 1 C19 bmse000482 6 9 1 1.208 1 1 1 H27 bmse000482 6 9 1 1.208 1 1 1 H29 bmse000482 6 9 1 1.208 1 1 1 H28 bmse000482 6 9 2 38.685 1 1 1 C20 bmse000482 6 10 1 1.208 1 1 1 H27 bmse000482 6 10 1 1.208 1 1 1 H29 bmse000482 6 10 1 1.208 1 1 1 H28 bmse000482 6 10 2 35.341 1 1 1 C10 bmse000482 6 stop_ save_