data_bmse000512 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000512 _Entry.Title cortexolone _Entry.Version_type update _Entry.Submission_date 2008-08-04 _Entry.Accession_date 2008-08-04 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-08-04 _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/BMSE000512 _Entry.BMRB_internal_directory_name cortexolone loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000512 2 Mark Anderson E. bmse000512 3 John Markley L. bmse000512 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 bmse000512 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000512 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 21 bmse000512 '1H chemical shifts' 28 bmse000512 '1H chemical shifts' 28 bmse000512 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-08-04 2008-08-04 original BMRB 'Original spectra from MMC' bmse000512 2 2008-10-21 2008-08-04 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000512 3 2008-10-21 2008-08-04 update BMRB 'Added assembly and entity information' bmse000512 4 2008-10-28 2008-08-04 update BMRB 'added image and structure file paths' bmse000512 5 2008-11-03 2008-08-04 update BMRB 'Altered tag names due to dictionary update' bmse000512 6 2009-01-06 2008-08-04 update Author '13C transition lists, 1H transition lists, Assignments by Francisca Jofre' bmse000512 7 2009-06-05 2008-08-04 update Author 'Updated data with new 13C reference' bmse000512 8 2009-06-18 2008-08-04 update Author 'removed previous assignments,' bmse000512 9 2009-06-18 2008-08-04 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000512 10 2009-07-20 2008-08-04 update BMRB 'Updated the InChI string to match PubChem' bmse000512 11 2010-02-12 2008-08-04 update Author 'updated peak lists and data because of new referencing' bmse000512 12 2010-11-11 2008-08-04 update BMRB 'Reset sweep widths to those found in parameter files' bmse000512 13 2010-11-11 2008-08-04 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000512 14 2011-03-04 2008-08-04 update BMRB 'Fixed peak list ID issue' bmse000512 15 2011-04-04 2008-08-04 update BMRB 'Added Provenance tag to chem_comp' bmse000512 16 2011-04-11 2008-08-04 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000512 17 2011-09-09 2008-08-04 update BMRB 'Brought up to date with latest Dictionary' bmse000512 18 2011-09-21 2008-08-04 update BMRB 'Standardized Experiment_file data paths' bmse000512 19 2011-09-21 2008-08-04 update BMRB 'Added base dir to data file path' bmse000512 20 2011-12-14 2008-08-04 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000512 21 2012-09-13 2008-08-04 update BMRB 'Added PubChem SID 85165293 to database loop' bmse000512 22 2012-10-17 2008-08-04 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000512 23 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000512 24 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000512 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000512 _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. bmse000512 1 2 T. Barrett T. ? bmse000512 1 3 D. Benson D. A. bmse000512 1 4 S. Bryant S. H. bmse000512 1 5 K. Canese K. ? bmse000512 1 6 V. Chetvenin V. ? bmse000512 1 7 D. Church D. M. bmse000512 1 8 M. DiCuccio M. ? bmse000512 1 9 R. Edgar R. ? bmse000512 1 10 S. Federhen S. ? bmse000512 1 11 L. Geer L. Y. bmse000512 1 12 W. Helmberg W. ? bmse000512 1 13 Y. Kapustin Y. ? bmse000512 1 14 D. Kenton D. L. bmse000512 1 15 O. Khovayko O. ? bmse000512 1 16 D. Lipman D. J. bmse000512 1 17 T. Madden T. L. bmse000512 1 18 D. Maglott D. R. bmse000512 1 19 J. Ostell J. ? bmse000512 1 20 K. Pruitt K. D. bmse000512 1 21 G. Schuler G. D. bmse000512 1 22 L. Schriml L. M. bmse000512 1 23 E. Sequeira E. ? bmse000512 1 24 S. Sherry S. T. bmse000512 1 25 K. Sirotkin K. ? bmse000512 1 26 A. Souvorov A. ? bmse000512 1 27 G. Starchenko G. ? bmse000512 1 28 T. Suzek T. O. bmse000512 1 29 R. Tatusov R. ? bmse000512 1 30 T. Tatusova T. A. bmse000512 1 31 L. Bagner L. ? bmse000512 1 32 E. Yaschenko E. ? bmse000512 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000512 _Assembly.ID 1 _Assembly.Name cortexolone _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 cortexolone 1 $cortexolone yes native no no bmse000512 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cortexolone _Entity.Sf_category entity _Entity.Sf_framecode cortexolone _Entity.Entry_ID bmse000512 _Entity.ID 1 _Entity.Name cortexolone _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 bmse000512 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 bmse000512 _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 $cortexolone n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000512 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 bmse000512 _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 $cortexolone 'chemical synthesis' bmse000512 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 bmse000512 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name cortexolone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000512 _Chem_comp.InChI_code InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17-,19+,20+,21+/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C21 H30 O4' _Chem_comp.Formula_weight 346.4605 _Chem_comp.Formula_mono_iso_wt_nat 346.2144094514 _Chem_comp.Formula_mono_iso_wt_13C 367.2848610452 _Chem_comp.Formula_mono_iso_wt_15N 346.2144094514 _Chem_comp.Formula_mono_iso_wt_13C_15N 367.2848610452 _Chem_comp.Image_file_name bmse000512.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000512.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 "Reichstein's Compound S" synonym bmse000512 1 17alpha,21-Dihydroxy-4-pregnene-3,20-dione synonym bmse000512 1 Cortexolone synonym bmse000512 1 11-Deoxycortisol synonym bmse000512 1 11-Deoxy-17-hydroxycorticosterone synonym bmse000512 1 17alpha-Hydroxycortexone synonym bmse000512 1 17,21-Dihydroxyprogesterone synonym bmse000512 1 17,21-Dihydroxy-4-pregnene-3,20-dione synonym bmse000512 1 "Reichstein's substance- S" synonym bmse000512 1 4-Pregnene-17alpha,21-diol-3,20-dione synonym bmse000512 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/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15?,16?,17?,19?,20-,21?/m0/s1 ; INCHI na na bmse000512 1 InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17-,19+,20+,21+/m1/s1 INCHI ALATIS 3.003 bmse000512 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 ; (13S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_NAME bmse000512 1 ; (13S)-17-glycoloyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000512 1 ; (13S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000512 1 ; (13S)-17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_CAS_NAME bmse000512 1 ; (13S)-17-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000512 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C bmse000512 1 isomeric CC12CCC(=O)C=C1CCC3C2CC[C@]4(C3CCC4(C(=O)CO)O)C bmse000512 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 O25 O 8.0319 1.8625 1 bmse000512 1 O24 O 9.0465 2.4920 2 bmse000512 1 O22 O 10.8722 1.6754 3 bmse000512 1 O23 O 2.0000 -2.4462 4 bmse000512 1 C20 C 7.3931 0.6062 5 bmse000512 1 C17 C 7.3931 -0.3938 6 bmse000512 1 C15 C 6.5271 -0.8938 7 bmse000512 1 C16 C 5.6610 -0.3938 8 bmse000512 1 C21 C 8.3393 0.9109 9 bmse000512 1 C19 C 4.7510 -0.9007 10 bmse000512 1 C9 C 6.5271 1.1062 11 bmse000512 1 C6 C 5.6610 0.6062 12 bmse000512 1 C7 C 8.3393 -0.6986 13 bmse000512 1 C10 C 8.9229 0.1062 14 bmse000512 1 C4 C 6.5431 -1.9353 15 bmse000512 1 C2 C 7.3931 1.6062 16 bmse000512 1 C13 C 4.7430 -1.9423 17 bmse000512 1 C3 C 5.6451 -2.4631 18 bmse000512 1 C8 C 3.8242 -0.3366 19 bmse000512 1 C1 C 4.7587 0.0993 20 bmse000512 1 C18 C 9.1493 1.4973 21 bmse000512 1 C5 C 2.8763 -0.8645 22 bmse000512 1 C11 C 3.8076 -2.4920 23 bmse000512 1 C14 C 2.8680 -1.9495 24 bmse000512 1 C12 C 10.0622 1.0890 25 bmse000512 1 H53 H 7.4830 -1.2391 26 bmse000512 1 H51 H 7.2664 -1.3131 27 bmse000512 1 H52 H 6.3972 0.0312 28 bmse000512 1 H44 H 6.9256 1.5811 29 bmse000512 1 H45 H 6.1285 1.5811 30 bmse000512 1 H38 H 5.4490 1.1888 31 bmse000512 1 H39 H 5.0505 0.4985 32 bmse000512 1 H40 H 8.0883 -1.2655 33 bmse000512 1 H41 H 8.8767 -1.0078 34 bmse000512 1 H46 H 9.3838 -0.3086 35 bmse000512 1 H47 H 9.3838 0.5209 36 bmse000512 1 H34 H 6.7612 -2.5157 37 bmse000512 1 H35 H 7.1523 -1.8198 38 bmse000512 1 H31 H 8.0131 1.6062 39 bmse000512 1 H29 H 7.3931 2.2262 40 bmse000512 1 H30 H 6.7731 1.6062 41 bmse000512 1 H32 H 5.2478 -2.9391 42 bmse000512 1 H33 H 6.0460 -2.9360 43 bmse000512 1 H42 H 4.2324 0.1301 44 bmse000512 1 H43 H 3.4343 0.1455 45 bmse000512 1 H28 H 5.3787 0.0945 46 bmse000512 1 H26 H 4.7635 0.7193 47 bmse000512 1 H27 H 4.1388 0.1041 48 bmse000512 1 H55 H 8.4476 2.3225 49 bmse000512 1 H36 H 2.6718 -0.2792 50 bmse000512 1 H37 H 2.2647 -0.9659 51 bmse000512 1 H48 H 3.8100 -3.1120 52 bmse000512 1 H49 H 9.7146 0.5756 53 bmse000512 1 H50 H 10.5074 0.6575 54 bmse000512 1 H54 H 11.4382 1.4222 55 bmse000512 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O25 O1 BMRB bmse000512 1 O24 O2 BMRB bmse000512 1 O22 O3 BMRB bmse000512 1 O23 O4 BMRB bmse000512 1 C20 C5 BMRB bmse000512 1 C17 C6 BMRB bmse000512 1 C15 C7 BMRB bmse000512 1 C16 C8 BMRB bmse000512 1 C21 C9 BMRB bmse000512 1 C19 C10 BMRB bmse000512 1 C9 C11 BMRB bmse000512 1 C6 C12 BMRB bmse000512 1 C7 C13 BMRB bmse000512 1 C10 C14 BMRB bmse000512 1 C4 C15 BMRB bmse000512 1 C2 C16 BMRB bmse000512 1 C13 C17 BMRB bmse000512 1 C3 C18 BMRB bmse000512 1 C8 C19 BMRB bmse000512 1 C1 C20 BMRB bmse000512 1 C18 C21 BMRB bmse000512 1 C5 C22 BMRB bmse000512 1 C11 C23 BMRB bmse000512 1 C14 C24 BMRB bmse000512 1 C12 C25 BMRB bmse000512 1 H53 H26 BMRB bmse000512 1 H51 H27 BMRB bmse000512 1 H52 H28 BMRB bmse000512 1 H44 H29 BMRB bmse000512 1 H45 H30 BMRB bmse000512 1 H38 H31 BMRB bmse000512 1 H39 H32 BMRB bmse000512 1 H40 H33 BMRB bmse000512 1 H41 H34 BMRB bmse000512 1 H46 H35 BMRB bmse000512 1 H47 H36 BMRB bmse000512 1 H34 H37 BMRB bmse000512 1 H35 H38 BMRB bmse000512 1 H31 H39 BMRB bmse000512 1 H29 H40 BMRB bmse000512 1 H30 H41 BMRB bmse000512 1 H32 H42 BMRB bmse000512 1 H33 H43 BMRB bmse000512 1 H42 H44 BMRB bmse000512 1 H43 H45 BMRB bmse000512 1 H28 H46 BMRB bmse000512 1 H26 H47 BMRB bmse000512 1 H27 H48 BMRB bmse000512 1 H55 H49 BMRB bmse000512 1 H36 H50 BMRB bmse000512 1 H37 H51 BMRB bmse000512 1 H48 H52 BMRB bmse000512 1 H49 H53 BMRB bmse000512 1 H50 H54 BMRB bmse000512 1 H54 H55 BMRB bmse000512 1 O25 O25 ALATIS bmse000512 1 O24 O24 ALATIS bmse000512 1 O22 O22 ALATIS bmse000512 1 O23 O23 ALATIS bmse000512 1 C20 C20 ALATIS bmse000512 1 C17 C17 ALATIS bmse000512 1 C15 C15 ALATIS bmse000512 1 C16 C16 ALATIS bmse000512 1 C21 C21 ALATIS bmse000512 1 C19 C19 ALATIS bmse000512 1 C9 C9 ALATIS bmse000512 1 C6 C6 ALATIS bmse000512 1 C7 C7 ALATIS bmse000512 1 C10 C10 ALATIS bmse000512 1 C4 C4 ALATIS bmse000512 1 C2 C2 ALATIS bmse000512 1 C13 C13 ALATIS bmse000512 1 C3 C3 ALATIS bmse000512 1 C8 C8 ALATIS bmse000512 1 C1 C1 ALATIS bmse000512 1 C18 C18 ALATIS bmse000512 1 C5 C5 ALATIS bmse000512 1 C11 C11 ALATIS bmse000512 1 C14 C14 ALATIS bmse000512 1 C12 C12 ALATIS bmse000512 1 H53 H53 ALATIS bmse000512 1 H51 H51 ALATIS bmse000512 1 H52 H52 ALATIS bmse000512 1 H44 H44 ALATIS bmse000512 1 H45 H45 ALATIS bmse000512 1 H38 H38 ALATIS bmse000512 1 H39 H39 ALATIS bmse000512 1 H40 H40 ALATIS bmse000512 1 H41 H41 ALATIS bmse000512 1 H46 H46 ALATIS bmse000512 1 H47 H47 ALATIS bmse000512 1 H34 H34 ALATIS bmse000512 1 H35 H35 ALATIS bmse000512 1 H31 H31 ALATIS bmse000512 1 H29 H29 ALATIS bmse000512 1 H30 H30 ALATIS bmse000512 1 H32 H32 ALATIS bmse000512 1 H33 H33 ALATIS bmse000512 1 H42 H42 ALATIS bmse000512 1 H43 H43 ALATIS bmse000512 1 H28 H28 ALATIS bmse000512 1 H26 H26 ALATIS bmse000512 1 H27 H27 ALATIS bmse000512 1 H55 H55 ALATIS bmse000512 1 H36 H36 ALATIS bmse000512 1 H37 H37 ALATIS bmse000512 1 H48 H48 ALATIS bmse000512 1 H49 H49 ALATIS bmse000512 1 H50 H50 ALATIS bmse000512 1 H54 H54 ALATIS bmse000512 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 SING O25 C21 bmse000512 1 2 covalent SING O25 H55 bmse000512 1 3 covalent DOUB O24 C18 bmse000512 1 4 covalent SING O22 C12 bmse000512 1 5 covalent SING O22 H54 bmse000512 1 6 covalent DOUB O23 C14 bmse000512 1 7 covalent SING C20 C17 bmse000512 1 8 covalent SING C20 C21 bmse000512 1 9 covalent SING C20 C9 bmse000512 1 10 covalent SING C20 C2 bmse000512 1 11 covalent SING C17 C15 bmse000512 1 12 covalent SING C17 C7 bmse000512 1 13 covalent SING C17 H53 bmse000512 1 14 covalent SING C15 C16 bmse000512 1 15 covalent SING C15 C4 bmse000512 1 16 covalent SING C15 H51 bmse000512 1 17 covalent SING C16 C19 bmse000512 1 18 covalent SING C16 C6 bmse000512 1 19 covalent SING C16 H52 bmse000512 1 20 covalent SING C21 C10 bmse000512 1 21 covalent SING C21 C18 bmse000512 1 22 covalent SING C19 C13 bmse000512 1 23 covalent SING C19 C8 bmse000512 1 24 covalent SING C19 C1 bmse000512 1 25 covalent SING C9 C6 bmse000512 1 26 covalent SING C9 H44 bmse000512 1 27 covalent SING C9 H45 bmse000512 1 28 covalent SING C6 H38 bmse000512 1 29 covalent SING C6 H39 bmse000512 1 30 covalent SING C7 C10 bmse000512 1 31 covalent SING C7 H40 bmse000512 1 32 covalent SING C7 H41 bmse000512 1 33 covalent SING C10 H46 bmse000512 1 34 covalent SING C10 H47 bmse000512 1 35 covalent SING C4 C3 bmse000512 1 36 covalent SING C4 H34 bmse000512 1 37 covalent SING C4 H35 bmse000512 1 38 covalent SING C2 H31 bmse000512 1 39 covalent SING C2 H29 bmse000512 1 40 covalent SING C2 H30 bmse000512 1 41 covalent SING C13 C3 bmse000512 1 42 covalent DOUB C13 C11 bmse000512 1 43 covalent SING C3 H32 bmse000512 1 44 covalent SING C3 H33 bmse000512 1 45 covalent SING C8 C5 bmse000512 1 46 covalent SING C8 H42 bmse000512 1 47 covalent SING C8 H43 bmse000512 1 48 covalent SING C1 H28 bmse000512 1 49 covalent SING C1 H26 bmse000512 1 50 covalent SING C1 H27 bmse000512 1 51 covalent SING C18 C12 bmse000512 1 52 covalent SING C5 C14 bmse000512 1 53 covalent SING C5 H36 bmse000512 1 54 covalent SING C5 H37 bmse000512 1 55 covalent SING C11 C14 bmse000512 1 56 covalent SING C11 H48 bmse000512 1 57 covalent SING C12 H49 bmse000512 1 58 covalent SING C12 H50 bmse000512 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 85165293 sid cortexolone 'matching entry' bmse000512 1 no PubChem 16219924 cid cortexolone 'matching entry' bmse000512 1 no PubChem 40723039 sid cortexolone 'matching entry' bmse000512 1 no PubChem 24278671 sid cortexolone 'matching entry' bmse000512 1 no Sigma-Aldrich R0500_SIGMA ? cortexolone 'matching entry' bmse000512 1 no ChemSpider 17347237 ? cortexolone 'matching entry' bmse000512 1 yes MMCD cq_03082 ? cortexolone 'matching entry' bmse000512 1 yes MDL MFCD00003662 ? cortexolone 'matching entry' bmse000512 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 bmse000512 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000512 _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 cortexolone 'natural abundance' 1 $cortexolone Solute Saturated 1 Sigma "reichstein's substance" n/a bmse000512 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000512 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000512 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 bmse000512 _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 bmse000512 1 temperature 298 K bmse000512 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000512 _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' bmse000512 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000512 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000512 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000512 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000512 2 Processing bmse000512 2 'Data analysis' bmse000512 2 'Peak picking' bmse000512 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000512 _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' bmse000512 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000512 3 'Peak picking' bmse000512 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000512 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000512 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000512 4 'Peak picking' bmse000512 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 bmse000512 _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 bmse000512 _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 bmse000512 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000512 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000512 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000512 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000512 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000512 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000512 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000512 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' bmse000512 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000512 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000512 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000512 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000512 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000512 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000512 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000512 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000512 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000512 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000512 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000512 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000512 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000512 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000512 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000512 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 bmse000512 _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 bmse000512 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000512 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 bmse000512 _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 bmse000512 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000512 1 3 '1D 13C' 1 $sample_1 bmse000512 1 4 '1D DEPT90' 1 $sample_1 bmse000512 1 5 '1D DEPT135' 1 $sample_1 bmse000512 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000512 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000512 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000512 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 bmse000512 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 C20 C 13 48.569 1 C5 bmse000512 1 2 1 1 1 C17 C 13 50.307 1 C6 bmse000512 1 3 1 1 1 C15 C 13 35.654 4 C7 bmse000512 1 4 1 1 1 C16 C 13 53.322 1 C8 bmse000512 1 5 1 1 1 C21 C 13 89.039 1 C9 bmse000512 1 6 1 1 1 C19 C 13 38.580 1 C10 bmse000512 1 7 1 1 1 C9 C 13 34.552 4 C11 bmse000512 1 8 1 1 1 C6 C 13 20.557 1 C12 bmse000512 1 9 1 1 1 C7 C 13 23.734 1 C13 bmse000512 1 10 1 1 1 C10 C 13 33.901 1 C14 bmse000512 1 11 1 1 1 C4 C 13 32.782 4 C15 bmse000512 1 12 1 1 1 C2 C 13 15.017 1 C16 bmse000512 1 13 1 1 1 C13 C 13 171.179 1 C17 bmse000512 1 14 1 1 1 C3 C 13 32.015 4 C18 bmse000512 1 15 1 1 1 C8 C 13 30.122 4 C19 bmse000512 1 16 1 1 1 C1 C 13 17.384 1 C20 bmse000512 1 17 1 1 1 C18 C 13 212.433 1 C21 bmse000512 1 18 1 1 1 C5 C 13 35.654 4 C22 bmse000512 1 19 1 1 1 C11 C 13 123.930 1 C23 bmse000512 1 20 1 1 1 C14 C 13 199.755 1 C24 bmse000512 1 21 1 1 1 C12 C 13 67.453 1 C25 bmse000512 1 22 1 1 1 H53 H 1 2.679 4 H26 bmse000512 1 23 1 1 1 H51 H 1 2.362 4 H27 bmse000512 1 24 1 1 1 H52 H 1 0.973 1 H28 bmse000512 1 25 1 1 1 H44 H 1 2.036 4 H29 bmse000512 1 26 1 1 1 H45 H 1 1.732 4 H30 bmse000512 1 27 1 1 1 H38 H 1 1.407 4 H31 bmse000512 1 28 1 1 1 H39 H 1 1.103 4 H32 bmse000512 1 29 1 1 1 H40 H 1 2.679 4 H33 bmse000512 1 30 1 1 1 H41 H 1 2.362 4 H34 bmse000512 1 31 1 1 1 H46 H 1 2.036 4 H35 bmse000512 1 32 1 1 1 H47 H 1 1.732 4 H36 bmse000512 1 33 1 1 1 H34 H 1 1.407 4 H37 bmse000512 1 34 1 1 1 H35 H 1 1.103 4 H38 bmse000512 1 35 1 1 1 H31 H 1 0.705 1 H39 bmse000512 1 36 1 1 1 H29 H 1 0.705 1 H40 bmse000512 1 37 1 1 1 H30 H 1 0.705 1 H41 bmse000512 1 38 1 1 1 H32 H 1 2.679 4 H42 bmse000512 1 39 1 1 1 H33 H 1 2.362 4 H43 bmse000512 1 40 1 1 1 H42 H 1 2.036 4 H44 bmse000512 1 41 1 1 1 H43 H 1 1.732 4 H45 bmse000512 1 42 1 1 1 H28 H 1 1.189 1 H46 bmse000512 1 43 1 1 1 H26 H 1 1.189 1 H47 bmse000512 1 44 1 1 1 H27 H 1 1.189 1 H48 bmse000512 1 45 1 1 1 H36 H 1 1.407 4 H50 bmse000512 1 46 1 1 1 H37 H 1 1.103 4 H51 bmse000512 1 47 1 1 1 H48 H 1 5.733 1 H52 bmse000512 1 48 1 1 1 H49 H 1 4.328 2 H53 bmse000512 1 49 1 1 1 H50 H 1 4.289 2 H54 bmse000512 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 3 bmse000512 1 1 7 bmse000512 1 1 11 bmse000512 1 1 14 bmse000512 1 1 15 bmse000512 1 1 18 bmse000512 1 2 22 bmse000512 1 2 23 bmse000512 1 2 25 bmse000512 1 2 26 bmse000512 1 2 27 bmse000512 1 2 28 bmse000512 1 2 29 bmse000512 1 2 30 bmse000512 1 2 31 bmse000512 1 2 32 bmse000512 1 2 33 bmse000512 1 2 34 bmse000512 1 2 38 bmse000512 1 2 39 bmse000512 1 2 40 bmse000512 1 2 41 bmse000512 1 2 45 bmse000512 1 2 46 bmse000512 1 3 48 bmse000512 1 3 49 bmse000512 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 bmse000512 _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 bmse000512 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 bmse000512 1 4 $software_4 bmse000512 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000512 1 2 bmse000512 1 3 bmse000512 1 4 bmse000512 1 5 bmse000512 1 6 bmse000512 1 7 bmse000512 1 8 bmse000512 1 9 bmse000512 1 10 bmse000512 1 11 bmse000512 1 12 bmse000512 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 bmse000512 1 2 0.5 integration bmse000512 1 3 0.5 integration bmse000512 1 4 2 integration bmse000512 1 5 4 integration bmse000512 1 6 1 integration bmse000512 1 7 9 integration bmse000512 1 8 3 integration bmse000512 1 9 3 integration bmse000512 1 10 1 integration bmse000512 1 11 1 integration bmse000512 1 12 3 integration bmse000512 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 5.733 s bmse000512 1 2 1 4.328 d bmse000512 1 3 1 4.289 d bmse000512 1 4 1 2.679 m bmse000512 1 5 1 2.362 m bmse000512 1 6 1 2.036 m bmse000512 1 7 1 1.732 m bmse000512 1 8 1 1.407 m bmse000512 1 9 1 1.189 s bmse000512 1 10 1 1.103 m bmse000512 1 11 1 0.973 m bmse000512 1 12 1 0.705 s bmse000512 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 5.733 1 1 1 H48 bmse000512 1 2 1 4.328 1 1 1 H49 bmse000512 1 2 1 4.328 1 1 1 H50 bmse000512 1 3 1 4.289 1 1 1 H49 bmse000512 1 3 1 4.289 1 1 1 H50 bmse000512 1 4 1 2.679 1 1 1 H53 bmse000512 1 4 1 2.679 1 1 1 H51 bmse000512 1 4 1 2.679 1 1 1 H44 bmse000512 1 4 1 2.679 1 1 1 H45 bmse000512 1 4 1 2.679 1 1 1 H38 bmse000512 1 4 1 2.679 1 1 1 H39 bmse000512 1 4 1 2.679 1 1 1 H40 bmse000512 1 4 1 2.679 1 1 1 H41 bmse000512 1 4 1 2.679 1 1 1 H46 bmse000512 1 4 1 2.679 1 1 1 H47 bmse000512 1 4 1 2.679 1 1 1 H34 bmse000512 1 4 1 2.679 1 1 1 H35 bmse000512 1 4 1 2.679 1 1 1 H36 bmse000512 1 4 1 2.679 1 1 1 H37 bmse000512 1 5 1 2.362 1 1 1 H53 bmse000512 1 5 1 2.362 1 1 1 H51 bmse000512 1 5 1 2.362 1 1 1 H44 bmse000512 1 5 1 2.362 1 1 1 H45 bmse000512 1 5 1 2.362 1 1 1 H38 bmse000512 1 5 1 2.362 1 1 1 H39 bmse000512 1 5 1 2.362 1 1 1 H40 bmse000512 1 5 1 2.362 1 1 1 H41 bmse000512 1 5 1 2.362 1 1 1 H46 bmse000512 1 5 1 2.362 1 1 1 H47 bmse000512 1 5 1 2.362 1 1 1 H34 bmse000512 1 5 1 2.362 1 1 1 H35 bmse000512 1 5 1 2.362 1 1 1 H36 bmse000512 1 5 1 2.362 1 1 1 H37 bmse000512 1 6 1 2.036 1 1 1 H53 bmse000512 1 6 1 2.036 1 1 1 H51 bmse000512 1 6 1 2.036 1 1 1 H44 bmse000512 1 6 1 2.036 1 1 1 H45 bmse000512 1 6 1 2.036 1 1 1 H38 bmse000512 1 6 1 2.036 1 1 1 H39 bmse000512 1 6 1 2.036 1 1 1 H40 bmse000512 1 6 1 2.036 1 1 1 H41 bmse000512 1 6 1 2.036 1 1 1 H46 bmse000512 1 6 1 2.036 1 1 1 H47 bmse000512 1 6 1 2.036 1 1 1 H34 bmse000512 1 6 1 2.036 1 1 1 H35 bmse000512 1 6 1 2.036 1 1 1 H36 bmse000512 1 6 1 2.036 1 1 1 H37 bmse000512 1 7 1 1.732 1 1 1 H53 bmse000512 1 7 1 1.732 1 1 1 H51 bmse000512 1 7 1 1.732 1 1 1 H44 bmse000512 1 7 1 1.732 1 1 1 H45 bmse000512 1 7 1 1.732 1 1 1 H38 bmse000512 1 7 1 1.732 1 1 1 H39 bmse000512 1 7 1 1.732 1 1 1 H40 bmse000512 1 7 1 1.732 1 1 1 H41 bmse000512 1 7 1 1.732 1 1 1 H46 bmse000512 1 7 1 1.732 1 1 1 H47 bmse000512 1 7 1 1.732 1 1 1 H34 bmse000512 1 7 1 1.732 1 1 1 H35 bmse000512 1 7 1 1.732 1 1 1 H36 bmse000512 1 7 1 1.732 1 1 1 H37 bmse000512 1 8 1 1.407 1 1 1 H53 bmse000512 1 8 1 1.407 1 1 1 H51 bmse000512 1 8 1 1.407 1 1 1 H44 bmse000512 1 8 1 1.407 1 1 1 H45 bmse000512 1 8 1 1.407 1 1 1 H38 bmse000512 1 8 1 1.407 1 1 1 H39 bmse000512 1 8 1 1.407 1 1 1 H40 bmse000512 1 8 1 1.407 1 1 1 H41 bmse000512 1 8 1 1.407 1 1 1 H46 bmse000512 1 8 1 1.407 1 1 1 H47 bmse000512 1 8 1 1.407 1 1 1 H34 bmse000512 1 8 1 1.407 1 1 1 H35 bmse000512 1 8 1 1.407 1 1 1 H36 bmse000512 1 8 1 1.407 1 1 1 H37 bmse000512 1 9 1 1.189 1 1 1 H28 bmse000512 1 9 1 1.189 1 1 1 H26 bmse000512 1 9 1 1.189 1 1 1 H27 bmse000512 1 10 1 1.103 1 1 1 H53 bmse000512 1 10 1 1.103 1 1 1 H51 bmse000512 1 10 1 1.103 1 1 1 H44 bmse000512 1 10 1 1.103 1 1 1 H45 bmse000512 1 10 1 1.103 1 1 1 H38 bmse000512 1 10 1 1.103 1 1 1 H39 bmse000512 1 10 1 1.103 1 1 1 H40 bmse000512 1 10 1 1.103 1 1 1 H41 bmse000512 1 10 1 1.103 1 1 1 H46 bmse000512 1 10 1 1.103 1 1 1 H47 bmse000512 1 10 1 1.103 1 1 1 H34 bmse000512 1 10 1 1.103 1 1 1 H35 bmse000512 1 10 1 1.103 1 1 1 H36 bmse000512 1 10 1 1.103 1 1 1 H37 bmse000512 1 11 1 0.973 1 1 1 H52 bmse000512 1 12 1 0.705 1 1 1 H31 bmse000512 1 12 1 0.705 1 1 1 H29 bmse000512 1 12 1 0.705 1 1 1 H30 bmse000512 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000512 1 2 bmse000512 1 3 bmse000512 1 4 bmse000512 1 5 bmse000512 1 6 bmse000512 1 7 bmse000512 1 8 bmse000512 1 9 bmse000512 1 10 bmse000512 1 11 bmse000512 1 12 bmse000512 1 13 bmse000512 1 14 bmse000512 1 15 bmse000512 1 16 bmse000512 1 17 bmse000512 1 18 bmse000512 1 19 bmse000512 1 20 bmse000512 1 21 bmse000512 1 22 bmse000512 1 23 bmse000512 1 24 bmse000512 1 25 bmse000512 1 26 bmse000512 1 27 bmse000512 1 28 bmse000512 1 29 bmse000512 1 30 bmse000512 1 31 bmse000512 1 32 bmse000512 1 33 bmse000512 1 34 bmse000512 1 35 bmse000512 1 36 bmse000512 1 37 bmse000512 1 38 bmse000512 1 39 bmse000512 1 40 bmse000512 1 41 bmse000512 1 42 bmse000512 1 43 bmse000512 1 44 bmse000512 1 45 bmse000512 1 46 bmse000512 1 47 bmse000512 1 48 bmse000512 1 49 bmse000512 1 50 bmse000512 1 51 bmse000512 1 52 bmse000512 1 53 bmse000512 1 54 bmse000512 1 55 bmse000512 1 56 bmse000512 1 57 bmse000512 1 58 bmse000512 1 59 bmse000512 1 60 bmse000512 1 61 bmse000512 1 62 bmse000512 1 63 bmse000512 1 64 bmse000512 1 65 bmse000512 1 66 bmse000512 1 67 bmse000512 1 68 bmse000512 1 69 bmse000512 1 70 bmse000512 1 71 bmse000512 1 72 bmse000512 1 73 bmse000512 1 74 bmse000512 1 75 bmse000512 1 76 bmse000512 1 77 bmse000512 1 78 bmse000512 1 79 bmse000512 1 80 bmse000512 1 81 bmse000512 1 82 bmse000512 1 83 bmse000512 1 84 bmse000512 1 85 bmse000512 1 86 bmse000512 1 87 bmse000512 1 88 bmse000512 1 89 bmse000512 1 90 bmse000512 1 91 bmse000512 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 20.004 Height bmse000512 1 2 9.015 Height bmse000512 1 3 8.775 Height bmse000512 1 4 8.263 Height bmse000512 1 5 8.115 Height bmse000512 1 6 6.478 Height bmse000512 1 7 12.012 Height bmse000512 1 8 6.260 Height bmse000512 1 9 4.306 Height bmse000512 1 10 4.637 Height bmse000512 1 11 6.128 Height bmse000512 1 12 10.136 Height bmse000512 1 13 25.816 Height bmse000512 1 14 7.148 Height bmse000512 1 15 5.745 Height bmse000512 1 16 2.498 Height bmse000512 1 17 3.384 Height bmse000512 1 18 6.480 Height bmse000512 1 19 7.755 Height bmse000512 1 20 11.845 Height bmse000512 1 21 9.241 Height bmse000512 1 22 10.992 Height bmse000512 1 23 8.201 Height bmse000512 1 24 10.374 Height bmse000512 1 25 7.712 Height bmse000512 1 26 3.570 Height bmse000512 1 27 4.471 Height bmse000512 1 28 3.701 Height bmse000512 1 29 9.068 Height bmse000512 1 30 5.899 Height bmse000512 1 31 4.367 Height bmse000512 1 32 6.024 Height bmse000512 1 33 4.809 Height bmse000512 1 34 5.838 Height bmse000512 1 35 7.257 Height bmse000512 1 36 5.004 Height bmse000512 1 37 5.889 Height bmse000512 1 38 5.245 Height bmse000512 1 39 4.795 Height bmse000512 1 40 8.210 Height bmse000512 1 41 7.336 Height bmse000512 1 42 5.413 Height bmse000512 1 43 5.617 Height bmse000512 1 44 5.628 Height bmse000512 1 45 5.333 Height bmse000512 1 46 6.863 Height bmse000512 1 47 4.731 Height bmse000512 1 48 5.077 Height bmse000512 1 49 5.957 Height bmse000512 1 50 9.827 Height bmse000512 1 51 10.146 Height bmse000512 1 52 10.811 Height bmse000512 1 53 13.587 Height bmse000512 1 54 12.082 Height bmse000512 1 55 10.798 Height bmse000512 1 56 8.140 Height bmse000512 1 57 8.873 Height bmse000512 1 58 9.422 Height bmse000512 1 59 7.470 Height bmse000512 1 60 8.196 Height bmse000512 1 61 9.141 Height bmse000512 1 62 16.320 Height bmse000512 1 63 11.331 Height bmse000512 1 64 8.520 Height bmse000512 1 65 14.650 Height bmse000512 1 66 8.004 Height bmse000512 1 67 6.527 Height bmse000512 1 68 4.826 Height bmse000512 1 69 10.011 Height bmse000512 1 70 8.294 Height bmse000512 1 71 19.418 Height bmse000512 1 72 13.521 Height bmse000512 1 73 9.003 Height bmse000512 1 74 8.084 Height bmse000512 1 75 7.298 Height bmse000512 1 76 101.083 Height bmse000512 1 77 2.962 Height bmse000512 1 78 3.088 Height bmse000512 1 79 5.669 Height bmse000512 1 80 5.454 Height bmse000512 1 81 5.155 Height bmse000512 1 82 5.175 Height bmse000512 1 83 2.437 Height bmse000512 1 84 2.538 Height bmse000512 1 85 3.846 Height bmse000512 1 86 4.523 Height bmse000512 1 87 6.690 Height bmse000512 1 88 7.132 Height bmse000512 1 89 3.837 Height bmse000512 1 90 3.848 Height bmse000512 1 91 98.607 Height bmse000512 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 5.733 bmse000512 1 2 1 4.333 bmse000512 1 3 1 4.323 bmse000512 1 4 1 4.294 bmse000512 1 5 1 4.284 bmse000512 1 6 1 3.160 bmse000512 1 7 1 3.150 bmse000512 1 8 1 3.141 bmse000512 1 9 1 2.722 bmse000512 1 10 1 2.716 bmse000512 1 11 1 2.698 bmse000512 1 12 1 2.692 bmse000512 1 13 1 2.679 bmse000512 1 14 1 2.669 bmse000512 1 15 1 2.663 bmse000512 1 16 1 2.460 bmse000512 1 17 1 2.450 bmse000512 1 18 1 2.430 bmse000512 1 19 1 2.426 bmse000512 1 20 1 2.416 bmse000512 1 21 1 2.397 bmse000512 1 22 1 2.387 bmse000512 1 23 1 2.370 bmse000512 1 24 1 2.362 bmse000512 1 25 1 2.355 bmse000512 1 26 1 2.335 bmse000512 1 27 1 2.328 bmse000512 1 28 1 2.320 bmse000512 1 29 1 2.304 bmse000512 1 30 1 2.278 bmse000512 1 31 1 2.057 bmse000512 1 32 1 2.051 bmse000512 1 33 1 2.041 bmse000512 1 34 1 2.031 bmse000512 1 35 1 2.024 bmse000512 1 36 1 2.014 bmse000512 1 37 1 1.890 bmse000512 1 38 1 1.885 bmse000512 1 39 1 1.876 bmse000512 1 40 1 1.864 bmse000512 1 41 1 1.859 bmse000512 1 42 1 1.852 bmse000512 1 43 1 1.845 bmse000512 1 44 1 1.841 bmse000512 1 45 1 1.832 bmse000512 1 46 1 1.825 bmse000512 1 47 1 1.807 bmse000512 1 48 1 1.801 bmse000512 1 49 1 1.787 bmse000512 1 50 1 1.767 bmse000512 1 51 1 1.757 bmse000512 1 52 1 1.746 bmse000512 1 53 1 1.732 bmse000512 1 54 1 1.723 bmse000512 1 55 1 1.707 bmse000512 1 56 1 1.696 bmse000512 1 57 1 1.677 bmse000512 1 58 1 1.669 bmse000512 1 59 1 1.661 bmse000512 1 60 1 1.655 bmse000512 1 61 1 1.647 bmse000512 1 62 1 1.639 bmse000512 1 63 1 1.632 bmse000512 1 64 1 1.621 bmse000512 1 65 1 1.609 bmse000512 1 66 1 1.597 bmse000512 1 67 1 1.591 bmse000512 1 68 1 1.579 bmse000512 1 69 1 1.450 bmse000512 1 70 1 1.445 bmse000512 1 71 1 1.427 bmse000512 1 72 1 1.406 bmse000512 1 73 1 1.396 bmse000512 1 74 1 1.382 bmse000512 1 75 1 1.372 bmse000512 1 76 1 1.190 bmse000512 1 77 1 1.147 bmse000512 1 78 1 1.138 bmse000512 1 79 1 1.120 bmse000512 1 80 1 1.114 bmse000512 1 81 1 1.095 bmse000512 1 82 1 1.088 bmse000512 1 83 1 1.070 bmse000512 1 84 1 1.061 bmse000512 1 85 1 0.999 bmse000512 1 86 1 0.991 bmse000512 1 87 1 0.976 bmse000512 1 88 1 0.969 bmse000512 1 89 1 0.954 bmse000512 1 90 1 0.945 bmse000512 1 91 1 0.705 bmse000512 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 bmse000512 _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 bmse000512 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 bmse000512 2 4 $software_4 bmse000512 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000512 2 2 bmse000512 2 3 bmse000512 2 4 bmse000512 2 5 bmse000512 2 6 bmse000512 2 7 bmse000512 2 8 bmse000512 2 9 bmse000512 2 10 bmse000512 2 11 bmse000512 2 12 bmse000512 2 13 bmse000512 2 14 bmse000512 2 15 bmse000512 2 16 bmse000512 2 17 bmse000512 2 18 bmse000512 2 19 bmse000512 2 20 bmse000512 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 1 212.433 bmse000512 2 2 1 199.755 bmse000512 2 3 1 171.179 bmse000512 2 4 1 123.930 bmse000512 2 5 1 89.039 bmse000512 2 6 1 67.453 bmse000512 2 7 1 53.322 bmse000512 2 8 1 50.307 bmse000512 2 9 1 48.569 bmse000512 2 10 1 38.580 bmse000512 2 11 1 35.654 bmse000512 2 12 1 34.552 bmse000512 2 13 1 33.901 bmse000512 2 14 1 32.782 bmse000512 2 15 1 32.015 bmse000512 2 16 1 30.122 bmse000512 2 17 1 23.734 bmse000512 2 18 1 20.557 bmse000512 2 19 1 17.384 bmse000512 2 20 1 15.017 bmse000512 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 1 212.433 1 1 1 C18 bmse000512 2 2 1 199.755 1 1 1 C14 bmse000512 2 3 1 171.179 1 1 1 C13 bmse000512 2 4 1 123.930 1 1 1 C11 bmse000512 2 5 1 89.039 1 1 1 C21 bmse000512 2 6 1 67.453 1 1 1 C12 bmse000512 2 7 1 53.322 1 1 1 C16 bmse000512 2 8 1 50.307 1 1 1 C17 bmse000512 2 9 1 48.569 1 1 1 C20 bmse000512 2 10 1 38.580 1 1 1 C19 bmse000512 2 11 1 35.654 1 1 1 C15 bmse000512 2 11 1 35.654 1 1 1 C9 bmse000512 2 11 1 35.654 1 1 1 C4 bmse000512 2 11 1 35.654 1 1 1 C3 bmse000512 2 11 1 35.654 1 1 1 C8 bmse000512 2 11 1 35.654 1 1 1 C5 bmse000512 2 12 1 34.552 1 1 1 C15 bmse000512 2 12 1 34.552 1 1 1 C9 bmse000512 2 12 1 34.552 1 1 1 C4 bmse000512 2 12 1 34.552 1 1 1 C3 bmse000512 2 12 1 34.552 1 1 1 C8 bmse000512 2 12 1 34.552 1 1 1 C5 bmse000512 2 13 1 33.901 1 1 1 C10 bmse000512 2 14 1 32.782 1 1 1 C15 bmse000512 2 14 1 32.782 1 1 1 C9 bmse000512 2 14 1 32.782 1 1 1 C4 bmse000512 2 14 1 32.782 1 1 1 C3 bmse000512 2 14 1 32.782 1 1 1 C8 bmse000512 2 14 1 32.782 1 1 1 C5 bmse000512 2 15 1 32.015 1 1 1 C15 bmse000512 2 15 1 32.015 1 1 1 C9 bmse000512 2 15 1 32.015 1 1 1 C4 bmse000512 2 15 1 32.015 1 1 1 C3 bmse000512 2 15 1 32.015 1 1 1 C8 bmse000512 2 15 1 32.015 1 1 1 C5 bmse000512 2 16 1 30.122 1 1 1 C15 bmse000512 2 16 1 30.122 1 1 1 C9 bmse000512 2 16 1 30.122 1 1 1 C4 bmse000512 2 16 1 30.122 1 1 1 C3 bmse000512 2 16 1 30.122 1 1 1 C8 bmse000512 2 16 1 30.122 1 1 1 C5 bmse000512 2 17 1 23.734 1 1 1 C7 bmse000512 2 18 1 20.557 1 1 1 C6 bmse000512 2 19 1 17.384 1 1 1 C1 bmse000512 2 20 1 15.017 1 1 1 C2 bmse000512 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000512 2 2 bmse000512 2 3 bmse000512 2 4 bmse000512 2 5 bmse000512 2 6 bmse000512 2 7 bmse000512 2 8 bmse000512 2 9 bmse000512 2 10 bmse000512 2 11 bmse000512 2 12 bmse000512 2 13 bmse000512 2 14 bmse000512 2 15 bmse000512 2 16 bmse000512 2 17 bmse000512 2 18 bmse000512 2 19 bmse000512 2 20 bmse000512 2 21 bmse000512 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 43.430 Height bmse000512 2 2 36.543 Height bmse000512 2 3 42.830 Height bmse000512 2 4 69.645 Height bmse000512 2 5 34.048 Height bmse000512 2 6 54.030 Height bmse000512 2 7 66.624 Height bmse000512 2 8 59.679 Height bmse000512 2 9 34.322 Height bmse000512 2 10 45.160 Height bmse000512 2 11 42.123 Height bmse000512 2 12 67.016 Height bmse000512 2 13 56.849 Height bmse000512 2 14 44.042 Height bmse000512 2 15 44.596 Height bmse000512 2 16 53.348 Height bmse000512 2 17 63.401 Height bmse000512 2 18 49.377 Height bmse000512 2 19 59.427 Height bmse000512 2 20 54.609 Height bmse000512 2 21 44.818 Height bmse000512 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 1 212.437 bmse000512 2 2 1 199.756 bmse000512 2 3 1 171.185 bmse000512 2 4 1 123.941 bmse000512 2 5 1 89.050 bmse000512 2 6 1 67.468 bmse000512 2 7 1 53.332 bmse000512 2 8 1 50.314 bmse000512 2 9 1 48.585 bmse000512 2 10 1 38.596 bmse000512 2 11 1 35.709 bmse000512 2 12 1 35.630 bmse000512 2 13 1 34.573 bmse000512 2 14 1 33.917 bmse000512 2 15 1 32.806 bmse000512 2 16 1 32.032 bmse000512 2 17 1 30.142 bmse000512 2 18 1 23.746 bmse000512 2 19 1 20.582 bmse000512 2 20 1 17.398 bmse000512 2 21 1 15.029 bmse000512 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 bmse000512 _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 bmse000512 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 bmse000512 3 4 $software_4 bmse000512 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000512 3 2 bmse000512 3 3 bmse000512 3 4 bmse000512 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 1 123.934 bmse000512 3 2 1 53.319 bmse000512 3 3 1 50.304 bmse000512 3 4 1 35.616 bmse000512 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 1 123.934 1 1 1 C11 bmse000512 3 2 1 53.319 1 1 1 C16 bmse000512 3 3 1 50.304 1 1 1 C17 bmse000512 3 4 1 35.616 1 1 1 C15 bmse000512 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 bmse000512 _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 bmse000512 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 bmse000512 4 4 $software_4 bmse000512 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000512 4 2 bmse000512 4 3 bmse000512 4 4 bmse000512 4 5 bmse000512 4 6 bmse000512 4 7 bmse000512 4 8 bmse000512 4 9 bmse000512 4 10 bmse000512 4 11 bmse000512 4 12 bmse000512 4 13 bmse000512 4 14 bmse000512 4 15 bmse000512 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 1 123.934 positive bmse000512 4 2 1 67.459 negative bmse000512 4 3 1 53.319 positive bmse000512 4 4 1 50.304 positive bmse000512 4 5 1 35.700 negative bmse000512 4 6 1 35.616 positive bmse000512 4 7 1 34.561 negative bmse000512 4 8 1 33.901 negative bmse000512 4 9 1 32.790 negative bmse000512 4 10 1 32.017 negative bmse000512 4 11 1 30.127 negative bmse000512 4 12 1 23.738 negative bmse000512 4 13 1 20.562 negative bmse000512 4 14 1 17.385 positive bmse000512 4 15 1 15.017 positive bmse000512 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 1 123.934 1 1 1 C11 bmse000512 4 2 1 67.459 1 1 1 C12 bmse000512 4 3 1 53.319 1 1 1 C16 bmse000512 4 4 1 50.304 1 1 1 C17 bmse000512 4 5 1 35.700 1 1 1 C15 bmse000512 4 5 1 35.700 1 1 1 C9 bmse000512 4 5 1 35.700 1 1 1 C4 bmse000512 4 5 1 35.700 1 1 1 C3 bmse000512 4 5 1 35.700 1 1 1 C8 bmse000512 4 5 1 35.700 1 1 1 C5 bmse000512 4 6 1 35.616 1 1 1 C15 bmse000512 4 7 1 34.561 1 1 1 C15 bmse000512 4 7 1 34.561 1 1 1 C9 bmse000512 4 7 1 34.561 1 1 1 C4 bmse000512 4 7 1 34.561 1 1 1 C3 bmse000512 4 7 1 34.561 1 1 1 C8 bmse000512 4 7 1 34.561 1 1 1 C5 bmse000512 4 8 1 33.901 1 1 1 C10 bmse000512 4 9 1 32.790 1 1 1 C15 bmse000512 4 9 1 32.790 1 1 1 C9 bmse000512 4 9 1 32.790 1 1 1 C4 bmse000512 4 9 1 32.790 1 1 1 C3 bmse000512 4 9 1 32.790 1 1 1 C8 bmse000512 4 9 1 32.790 1 1 1 C5 bmse000512 4 10 1 32.017 1 1 1 C15 bmse000512 4 10 1 32.017 1 1 1 C9 bmse000512 4 10 1 32.017 1 1 1 C4 bmse000512 4 10 1 32.017 1 1 1 C3 bmse000512 4 10 1 32.017 1 1 1 C8 bmse000512 4 10 1 32.017 1 1 1 C5 bmse000512 4 11 1 30.127 1 1 1 C15 bmse000512 4 11 1 30.127 1 1 1 C9 bmse000512 4 11 1 30.127 1 1 1 C4 bmse000512 4 11 1 30.127 1 1 1 C3 bmse000512 4 11 1 30.127 1 1 1 C8 bmse000512 4 11 1 30.127 1 1 1 C5 bmse000512 4 12 1 23.738 1 1 1 C7 bmse000512 4 13 1 20.562 1 1 1 C6 bmse000512 4 14 1 17.385 1 1 1 C1 bmse000512 4 15 1 15.017 1 1 1 C21 bmse000512 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 bmse000512 _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' 4699.24812030075 bmse000512 5 2 C 13 'Full C' 21367.5213675214 bmse000512 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 bmse000512 5 3 $software_3 bmse000512 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000512 5 2 bmse000512 5 3 bmse000512 5 4 bmse000512 5 5 bmse000512 5 6 bmse000512 5 7 bmse000512 5 8 bmse000512 5 9 bmse000512 5 10 bmse000512 5 11 bmse000512 5 12 bmse000512 5 13 bmse000512 5 14 bmse000512 5 15 bmse000512 5 16 bmse000512 5 17 bmse000512 5 18 bmse000512 5 19 bmse000512 5 20 bmse000512 5 21 bmse000512 5 22 bmse000512 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 bmse000512 5 1 2 123.903 bmse000512 5 2 1 4.675 bmse000512 5 2 2 67.429 bmse000512 5 3 1 4.307 bmse000512 5 3 2 67.429 bmse000512 5 4 1 0.972 bmse000512 5 4 2 52.828 bmse000512 5 5 1 1.739 bmse000512 5 5 2 50.198 bmse000512 5 6 1 2.034 bmse000512 5 6 2 35.563 bmse000512 5 7 1 1.667 bmse000512 5 7 2 35.563 bmse000512 5 8 1 2.692 bmse000512 5 8 2 34.234 bmse000512 5 9 1 1.608 bmse000512 5 9 2 34.234 bmse000512 5 10 1 2.392 bmse000512 5 10 2 33.579 bmse000512 5 11 1 2.408 bmse000512 5 11 2 32.242 bmse000512 5 12 1 2.289 bmse000512 5 12 2 32.242 bmse000512 5 13 1 1.876 bmse000512 5 13 2 31.583 bmse000512 5 14 1 1.102 bmse000512 5 14 2 31.578 bmse000512 5 15 1 1.761 bmse000512 5 15 2 29.589 bmse000512 5 16 1 1.437 bmse000512 5 16 2 29.589 bmse000512 5 17 1 1.835 bmse000512 5 17 2 23.627 bmse000512 5 18 1 1.392 bmse000512 5 18 2 23.627 bmse000512 5 19 1 1.662 bmse000512 5 19 2 20.298 bmse000512 5 20 1 1.416 bmse000512 5 20 2 20.298 bmse000512 5 21 1 1.191 bmse000512 5 21 2 16.978 bmse000512 5 22 1 0.706 bmse000512 5 22 2 15.006 bmse000512 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 H48 ? bmse000512 5 1 2 123.903 1 1 1 C11 ? bmse000512 5 2 1 4.675 1 1 1 H49 ? bmse000512 5 2 1 4.675 1 1 1 H50 ? bmse000512 5 2 2 67.429 1 1 1 C12 ? bmse000512 5 3 1 4.307 1 1 1 H49 ? bmse000512 5 3 1 4.307 1 1 1 H50 ? bmse000512 5 3 2 67.429 1 1 1 C12 ? bmse000512 5 4 1 0.972 1 1 1 H52 ? bmse000512 5 4 2 52.828 1 1 1 C16 ? bmse000512 5 5 1 1.739 1 1 1 H53 ? bmse000512 5 5 1 1.739 1 1 1 H51 ? bmse000512 5 5 1 1.739 1 1 1 H44 ? bmse000512 5 5 1 1.739 1 1 1 H45 ? bmse000512 5 5 1 1.739 1 1 1 H38 ? bmse000512 5 5 1 1.739 1 1 1 H39 ? bmse000512 5 5 1 1.739 1 1 1 H40 ? bmse000512 5 5 1 1.739 1 1 1 H41 ? bmse000512 5 5 1 1.739 1 1 1 H46 ? bmse000512 5 5 1 1.739 1 1 1 H47 ? bmse000512 5 5 1 1.739 1 1 1 H34 ? bmse000512 5 5 1 1.739 1 1 1 H35 ? bmse000512 5 5 1 1.739 1 1 1 H36 ? bmse000512 5 5 1 1.739 1 1 1 H37 ? bmse000512 5 5 2 50.198 1 1 1 C17 ? bmse000512 5 6 1 2.034 1 1 1 H53 ? bmse000512 5 6 1 2.034 1 1 1 H51 ? bmse000512 5 6 1 2.034 1 1 1 H44 ? bmse000512 5 6 1 2.034 1 1 1 H45 ? bmse000512 5 6 1 2.034 1 1 1 H38 ? bmse000512 5 6 1 2.034 1 1 1 H39 ? bmse000512 5 6 1 2.034 1 1 1 H40 ? bmse000512 5 6 1 2.034 1 1 1 H41 ? bmse000512 5 6 1 2.034 1 1 1 H46 ? bmse000512 5 6 1 2.034 1 1 1 H47 ? bmse000512 5 6 1 2.034 1 1 1 H34 ? bmse000512 5 6 1 2.034 1 1 1 H35 ? bmse000512 5 6 1 2.034 1 1 1 H36 ? bmse000512 5 6 1 2.034 1 1 1 H37 ? bmse000512 5 6 2 35.563 1 1 1 C15 ? bmse000512 5 6 2 35.563 1 1 1 C9 ? bmse000512 5 6 2 35.563 1 1 1 C4 ? bmse000512 5 6 2 35.563 1 1 1 C3 ? bmse000512 5 6 2 35.563 1 1 1 C8 ? bmse000512 5 6 2 35.563 1 1 1 C5 ? bmse000512 5 7 1 1.667 1 1 1 H53 ? bmse000512 5 7 1 1.667 1 1 1 H51 ? bmse000512 5 7 1 1.667 1 1 1 H44 ? bmse000512 5 7 1 1.667 1 1 1 H45 ? bmse000512 5 7 1 1.667 1 1 1 H38 ? bmse000512 5 7 1 1.667 1 1 1 H39 ? bmse000512 5 7 1 1.667 1 1 1 H40 ? bmse000512 5 7 1 1.667 1 1 1 H41 ? bmse000512 5 7 1 1.667 1 1 1 H46 ? bmse000512 5 7 1 1.667 1 1 1 H47 ? bmse000512 5 7 1 1.667 1 1 1 H34 ? bmse000512 5 7 1 1.667 1 1 1 H35 ? bmse000512 5 7 1 1.667 1 1 1 H36 ? bmse000512 5 7 1 1.667 1 1 1 H37 ? bmse000512 5 7 2 35.563 1 1 1 C15 broad bmse000512 5 7 2 35.563 1 1 1 C9 broad bmse000512 5 7 2 35.563 1 1 1 C4 broad bmse000512 5 7 2 35.563 1 1 1 C3 broad bmse000512 5 7 2 35.563 1 1 1 C8 broad bmse000512 5 7 2 35.563 1 1 1 C5 broad bmse000512 5 8 1 2.692 1 1 1 H53 ? bmse000512 5 8 1 2.692 1 1 1 H51 ? bmse000512 5 8 1 2.692 1 1 1 H44 ? bmse000512 5 8 1 2.692 1 1 1 H45 ? bmse000512 5 8 1 2.692 1 1 1 H38 ? bmse000512 5 8 1 2.692 1 1 1 H39 ? bmse000512 5 8 1 2.692 1 1 1 H40 ? bmse000512 5 8 1 2.692 1 1 1 H41 ? bmse000512 5 8 1 2.692 1 1 1 H46 ? bmse000512 5 8 1 2.692 1 1 1 H47 ? bmse000512 5 8 1 2.692 1 1 1 H34 ? bmse000512 5 8 1 2.692 1 1 1 H35 ? bmse000512 5 8 1 2.692 1 1 1 H36 ? bmse000512 5 8 1 2.692 1 1 1 H37 ? bmse000512 5 8 2 34.234 1 1 1 C10 'Long range coupling with peak(s) to c13' bmse000512 5 9 1 1.608 1 1 1 H53 ? bmse000512 5 9 1 1.608 1 1 1 H51 ? bmse000512 5 9 1 1.608 1 1 1 H44 ? bmse000512 5 9 1 1.608 1 1 1 H45 ? bmse000512 5 9 1 1.608 1 1 1 H38 ? bmse000512 5 9 1 1.608 1 1 1 H39 ? bmse000512 5 9 1 1.608 1 1 1 H40 ? bmse000512 5 9 1 1.608 1 1 1 H41 ? bmse000512 5 9 1 1.608 1 1 1 H46 ? bmse000512 5 9 1 1.608 1 1 1 H47 ? bmse000512 5 9 1 1.608 1 1 1 H34 ? bmse000512 5 9 1 1.608 1 1 1 H35 ? bmse000512 5 9 1 1.608 1 1 1 H36 ? bmse000512 5 9 1 1.608 1 1 1 H37 ? bmse000512 5 9 2 34.234 1 1 1 C10 ? bmse000512 5 10 1 2.392 1 1 1 H53 ? bmse000512 5 10 1 2.392 1 1 1 H51 ? bmse000512 5 10 1 2.392 1 1 1 H44 ? bmse000512 5 10 1 2.392 1 1 1 H45 ? bmse000512 5 10 1 2.392 1 1 1 H38 ? bmse000512 5 10 1 2.392 1 1 1 H39 ? bmse000512 5 10 1 2.392 1 1 1 H40 ? bmse000512 5 10 1 2.392 1 1 1 H41 ? bmse000512 5 10 1 2.392 1 1 1 H46 ? bmse000512 5 10 1 2.392 1 1 1 H47 ? bmse000512 5 10 1 2.392 1 1 1 H34 ? bmse000512 5 10 1 2.392 1 1 1 H35 ? bmse000512 5 10 1 2.392 1 1 1 H36 ? bmse000512 5 10 1 2.392 1 1 1 H37 ? bmse000512 5 10 2 33.579 1 1 1 C15 ? bmse000512 5 10 2 33.579 1 1 1 C9 ? bmse000512 5 10 2 33.579 1 1 1 C4 ? bmse000512 5 10 2 33.579 1 1 1 C3 ? bmse000512 5 10 2 33.579 1 1 1 C8 ? bmse000512 5 10 2 33.579 1 1 1 C5 ? bmse000512 5 11 1 2.408 1 1 1 H53 ? bmse000512 5 11 1 2.408 1 1 1 H51 ? bmse000512 5 11 1 2.408 1 1 1 H44 ? bmse000512 5 11 1 2.408 1 1 1 H45 ? bmse000512 5 11 1 2.408 1 1 1 H38 ? bmse000512 5 11 1 2.408 1 1 1 H39 ? bmse000512 5 11 1 2.408 1 1 1 H40 ? bmse000512 5 11 1 2.408 1 1 1 H41 ? bmse000512 5 11 1 2.408 1 1 1 H46 ? bmse000512 5 11 1 2.408 1 1 1 H47 ? bmse000512 5 11 1 2.408 1 1 1 H34 ? bmse000512 5 11 1 2.408 1 1 1 H35 ? bmse000512 5 11 1 2.408 1 1 1 H36 ? bmse000512 5 11 1 2.408 1 1 1 H37 ? bmse000512 5 11 2 32.242 1 1 1 C15 ? bmse000512 5 11 2 32.242 1 1 1 C9 ? bmse000512 5 11 2 32.242 1 1 1 C4 ? bmse000512 5 11 2 32.242 1 1 1 C3 ? bmse000512 5 11 2 32.242 1 1 1 C8 ? bmse000512 5 11 2 32.242 1 1 1 C5 ? bmse000512 5 12 1 2.289 1 1 1 H53 ? bmse000512 5 12 1 2.289 1 1 1 H51 ? bmse000512 5 12 1 2.289 1 1 1 H44 ? bmse000512 5 12 1 2.289 1 1 1 H45 ? bmse000512 5 12 1 2.289 1 1 1 H38 ? bmse000512 5 12 1 2.289 1 1 1 H39 ? bmse000512 5 12 1 2.289 1 1 1 H40 ? bmse000512 5 12 1 2.289 1 1 1 H41 ? bmse000512 5 12 1 2.289 1 1 1 H46 ? bmse000512 5 12 1 2.289 1 1 1 H47 ? bmse000512 5 12 1 2.289 1 1 1 H34 ? bmse000512 5 12 1 2.289 1 1 1 H35 ? bmse000512 5 12 1 2.289 1 1 1 H36 ? bmse000512 5 12 1 2.289 1 1 1 H37 ? bmse000512 5 12 2 32.242 1 1 1 C15 ? bmse000512 5 12 2 32.242 1 1 1 C9 ? bmse000512 5 12 2 32.242 1 1 1 C4 ? bmse000512 5 12 2 32.242 1 1 1 C3 ? bmse000512 5 12 2 32.242 1 1 1 C8 ? bmse000512 5 12 2 32.242 1 1 1 C5 ? bmse000512 5 13 1 1.876 1 1 1 H53 ? bmse000512 5 13 1 1.876 1 1 1 H51 ? bmse000512 5 13 1 1.876 1 1 1 H44 ? bmse000512 5 13 1 1.876 1 1 1 H45 ? bmse000512 5 13 1 1.876 1 1 1 H38 ? bmse000512 5 13 1 1.876 1 1 1 H39 ? bmse000512 5 13 1 1.876 1 1 1 H40 ? bmse000512 5 13 1 1.876 1 1 1 H41 ? bmse000512 5 13 1 1.876 1 1 1 H46 ? bmse000512 5 13 1 1.876 1 1 1 H47 ? bmse000512 5 13 1 1.876 1 1 1 H34 ? bmse000512 5 13 1 1.876 1 1 1 H35 ? bmse000512 5 13 1 1.876 1 1 1 H36 ? bmse000512 5 13 1 1.876 1 1 1 H37 ? bmse000512 5 13 2 31.583 1 1 1 C15 ? bmse000512 5 13 2 31.583 1 1 1 C9 ? bmse000512 5 13 2 31.583 1 1 1 C4 ? bmse000512 5 13 2 31.583 1 1 1 C3 ? bmse000512 5 13 2 31.583 1 1 1 C8 ? bmse000512 5 13 2 31.583 1 1 1 C5 ? bmse000512 5 14 1 1.102 1 1 1 H53 ? bmse000512 5 14 1 1.102 1 1 1 H51 ? bmse000512 5 14 1 1.102 1 1 1 H44 ? bmse000512 5 14 1 1.102 1 1 1 H45 ? bmse000512 5 14 1 1.102 1 1 1 H38 ? bmse000512 5 14 1 1.102 1 1 1 H39 ? bmse000512 5 14 1 1.102 1 1 1 H40 ? bmse000512 5 14 1 1.102 1 1 1 H41 ? bmse000512 5 14 1 1.102 1 1 1 H46 ? bmse000512 5 14 1 1.102 1 1 1 H47 ? bmse000512 5 14 1 1.102 1 1 1 H34 ? bmse000512 5 14 1 1.102 1 1 1 H35 ? bmse000512 5 14 1 1.102 1 1 1 H36 ? bmse000512 5 14 1 1.102 1 1 1 H37 ? bmse000512 5 14 2 31.578 1 1 1 C15 ? bmse000512 5 14 2 31.578 1 1 1 C9 ? bmse000512 5 14 2 31.578 1 1 1 C4 ? bmse000512 5 14 2 31.578 1 1 1 C3 ? bmse000512 5 14 2 31.578 1 1 1 C8 ? bmse000512 5 14 2 31.578 1 1 1 C5 ? bmse000512 5 15 1 1.761 1 1 1 H53 ? bmse000512 5 15 1 1.761 1 1 1 H51 ? bmse000512 5 15 1 1.761 1 1 1 H44 ? bmse000512 5 15 1 1.761 1 1 1 H45 ? bmse000512 5 15 1 1.761 1 1 1 H38 ? bmse000512 5 15 1 1.761 1 1 1 H39 ? bmse000512 5 15 1 1.761 1 1 1 H40 ? bmse000512 5 15 1 1.761 1 1 1 H41 ? bmse000512 5 15 1 1.761 1 1 1 H46 ? bmse000512 5 15 1 1.761 1 1 1 H47 ? bmse000512 5 15 1 1.761 1 1 1 H34 ? bmse000512 5 15 1 1.761 1 1 1 H35 ? bmse000512 5 15 1 1.761 1 1 1 H36 ? bmse000512 5 15 1 1.761 1 1 1 H37 ? bmse000512 5 15 2 29.589 1 1 1 C15 ? bmse000512 5 15 2 29.589 1 1 1 C9 ? bmse000512 5 15 2 29.589 1 1 1 C4 ? bmse000512 5 15 2 29.589 1 1 1 C3 ? bmse000512 5 15 2 29.589 1 1 1 C8 ? bmse000512 5 15 2 29.589 1 1 1 C5 ? bmse000512 5 16 1 1.437 1 1 1 H53 ? bmse000512 5 16 1 1.437 1 1 1 H51 ? bmse000512 5 16 1 1.437 1 1 1 H44 ? bmse000512 5 16 1 1.437 1 1 1 H45 ? bmse000512 5 16 1 1.437 1 1 1 H38 ? bmse000512 5 16 1 1.437 1 1 1 H39 ? bmse000512 5 16 1 1.437 1 1 1 H40 ? bmse000512 5 16 1 1.437 1 1 1 H41 ? bmse000512 5 16 1 1.437 1 1 1 H46 ? bmse000512 5 16 1 1.437 1 1 1 H47 ? bmse000512 5 16 1 1.437 1 1 1 H34 ? bmse000512 5 16 1 1.437 1 1 1 H35 ? bmse000512 5 16 1 1.437 1 1 1 H36 ? bmse000512 5 16 1 1.437 1 1 1 H37 ? bmse000512 5 16 2 29.589 1 1 1 C15 ? bmse000512 5 16 2 29.589 1 1 1 C9 ? bmse000512 5 16 2 29.589 1 1 1 C4 ? bmse000512 5 16 2 29.589 1 1 1 C3 ? bmse000512 5 16 2 29.589 1 1 1 C8 ? bmse000512 5 16 2 29.589 1 1 1 C5 ? bmse000512 5 17 1 1.835 1 1 1 H53 ? bmse000512 5 17 1 1.835 1 1 1 H51 ? bmse000512 5 17 1 1.835 1 1 1 H44 ? bmse000512 5 17 1 1.835 1 1 1 H45 ? bmse000512 5 17 1 1.835 1 1 1 H38 ? bmse000512 5 17 1 1.835 1 1 1 H39 ? bmse000512 5 17 1 1.835 1 1 1 H40 ? bmse000512 5 17 1 1.835 1 1 1 H41 ? bmse000512 5 17 1 1.835 1 1 1 H46 ? bmse000512 5 17 1 1.835 1 1 1 H47 ? bmse000512 5 17 1 1.835 1 1 1 H34 ? bmse000512 5 17 1 1.835 1 1 1 H35 ? bmse000512 5 17 1 1.835 1 1 1 H36 ? bmse000512 5 17 1 1.835 1 1 1 H37 ? bmse000512 5 17 2 23.627 1 1 1 C7 ? bmse000512 5 18 1 1.392 1 1 1 H53 ? bmse000512 5 18 1 1.392 1 1 1 H51 ? bmse000512 5 18 1 1.392 1 1 1 H44 ? bmse000512 5 18 1 1.392 1 1 1 H45 ? bmse000512 5 18 1 1.392 1 1 1 H38 ? bmse000512 5 18 1 1.392 1 1 1 H39 ? bmse000512 5 18 1 1.392 1 1 1 H40 ? bmse000512 5 18 1 1.392 1 1 1 H41 ? bmse000512 5 18 1 1.392 1 1 1 H46 ? bmse000512 5 18 1 1.392 1 1 1 H47 ? bmse000512 5 18 1 1.392 1 1 1 H34 ? bmse000512 5 18 1 1.392 1 1 1 H35 ? bmse000512 5 18 1 1.392 1 1 1 H36 ? bmse000512 5 18 1 1.392 1 1 1 H37 ? bmse000512 5 18 2 23.627 1 1 1 C7 'Long range coupling with peak(s) to c6' bmse000512 5 19 1 1.662 1 1 1 H53 ? bmse000512 5 19 1 1.662 1 1 1 H51 ? bmse000512 5 19 1 1.662 1 1 1 H44 ? bmse000512 5 19 1 1.662 1 1 1 H45 ? bmse000512 5 19 1 1.662 1 1 1 H38 ? bmse000512 5 19 1 1.662 1 1 1 H39 ? bmse000512 5 19 1 1.662 1 1 1 H40 ? bmse000512 5 19 1 1.662 1 1 1 H41 ? bmse000512 5 19 1 1.662 1 1 1 H46 ? bmse000512 5 19 1 1.662 1 1 1 H47 ? bmse000512 5 19 1 1.662 1 1 1 H34 ? bmse000512 5 19 1 1.662 1 1 1 H35 ? bmse000512 5 19 1 1.662 1 1 1 H36 ? bmse000512 5 19 1 1.662 1 1 1 H37 ? bmse000512 5 19 2 20.298 1 1 1 C6 ? bmse000512 5 20 1 1.416 1 1 1 H53 ? bmse000512 5 20 1 1.416 1 1 1 H51 ? bmse000512 5 20 1 1.416 1 1 1 H44 ? bmse000512 5 20 1 1.416 1 1 1 H45 ? bmse000512 5 20 1 1.416 1 1 1 H38 ? bmse000512 5 20 1 1.416 1 1 1 H39 ? bmse000512 5 20 1 1.416 1 1 1 H40 ? bmse000512 5 20 1 1.416 1 1 1 H41 ? bmse000512 5 20 1 1.416 1 1 1 H46 ? bmse000512 5 20 1 1.416 1 1 1 H47 ? bmse000512 5 20 1 1.416 1 1 1 H34 ? bmse000512 5 20 1 1.416 1 1 1 H35 ? bmse000512 5 20 1 1.416 1 1 1 H36 ? bmse000512 5 20 1 1.416 1 1 1 H37 ? bmse000512 5 20 2 20.298 1 1 1 C6 'Long range coupling with peak(s) to c8' bmse000512 5 21 1 1.191 1 1 1 H28 ? bmse000512 5 21 1 1.191 1 1 1 H26 ? bmse000512 5 21 1 1.191 1 1 1 H27 ? bmse000512 5 21 2 16.978 1 1 1 C1 ? bmse000512 5 22 1 0.706 1 1 1 H31 ? bmse000512 5 22 1 0.706 1 1 1 H29 ? bmse000512 5 22 1 0.706 1 1 1 H30 ? bmse000512 5 22 2 15.006 1 1 1 C2 ? bmse000512 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 bmse000512 _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 bmse000512 6 2 C 13 'Full C' 28901.7341040462 bmse000512 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 bmse000512 6 3 $software_3 bmse000512 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000512 6 2 bmse000512 6 3 bmse000512 6 4 bmse000512 6 5 bmse000512 6 6 bmse000512 6 7 bmse000512 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 4.702 bmse000512 6 1 2 215.181 bmse000512 6 2 1 0.738 bmse000512 6 2 2 89.126 bmse000512 6 3 1 0.747 bmse000512 6 3 2 50.525 bmse000512 6 4 1 1.224 bmse000512 6 4 2 38.713 bmse000512 6 5 1 1.224 bmse000512 6 5 2 53.689 bmse000512 6 6 1 5.781 bmse000512 6 6 2 39.607 bmse000512 6 7 1 5.781 bmse000512 6 7 2 32.893 bmse000512 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 4.702 1 1 1 H49 bmse000512 6 1 1 4.702 1 1 1 H50 bmse000512 6 1 2 215.181 1 1 1 C18 bmse000512 6 2 1 0.738 1 1 1 H31 bmse000512 6 2 1 0.738 1 1 1 H29 bmse000512 6 2 1 0.738 1 1 1 H30 bmse000512 6 2 2 89.126 1 1 1 C21 bmse000512 6 3 1 0.747 1 1 1 H31 bmse000512 6 3 1 0.747 1 1 1 H29 bmse000512 6 3 1 0.747 1 1 1 H30 bmse000512 6 3 2 50.525 1 1 1 C17 bmse000512 6 4 1 1.224 1 1 1 H28 bmse000512 6 4 1 1.224 1 1 1 H26 bmse000512 6 4 1 1.224 1 1 1 H27 bmse000512 6 4 2 38.713 1 1 1 C19 bmse000512 6 5 1 1.224 1 1 1 H28 bmse000512 6 5 1 1.224 1 1 1 H26 bmse000512 6 5 1 1.224 1 1 1 H27 bmse000512 6 5 2 53.689 1 1 1 C16 bmse000512 6 6 1 5.781 1 1 1 H48 bmse000512 6 6 2 39.607 1 1 1 C19 bmse000512 6 7 1 5.781 1 1 1 H48 bmse000512 6 7 2 32.893 1 1 1 C5 bmse000512 6 stop_ save_