data_bmse000663 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000663 _Entry.Title cortisone _Entry.Version_type update _Entry.Submission_date 2009-12-02 _Entry.Accession_date 2009-12-02 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-12-02 _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/BMSE000663 _Entry.BMRB_internal_directory_name cortisone loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000663 2 Mark Anderson E. bmse000663 3 John Markley L. bmse000663 4 Ravi Rapolu ? bmse000663 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 bmse000663 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000663 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 21 bmse000663 '1H chemical shifts' 27 bmse000663 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2009-12-02 2009-12-02 original BMRB 'Original spectra from MMC' bmse000663 2 . . 2010-04-22 2009-12-02 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000663 3 . . 2010-11-12 2009-12-02 update BMRB 'Reset sweep widths to those found in parameter files' bmse000663 4 . . 2010-11-12 2009-12-02 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000663 5 . . 2011-03-04 2009-12-02 update BMRB 'Fixed peak list ID issue' bmse000663 6 . . 2011-04-04 2009-12-02 update BMRB 'Added Provenance tag to chem_comp' bmse000663 7 . . 2011-04-11 2009-12-02 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000663 8 . . 2011-09-09 2009-12-02 update BMRB 'Brought up to date with latest Dictionary' bmse000663 9 . . 2011-12-14 2009-12-02 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000663 10 . . 2011-12-16 2009-12-02 update BMRB 'Standardized solvent' bmse000663 11 . . 2012-09-13 2009-12-02 update BMRB 'Added PubChem SID 111677801 to database loop' bmse000663 12 . . 2012-10-17 2009-12-02 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000663 13 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000663 14 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000663 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000663 _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. bmse000663 1 2 T. Barrett T. ? bmse000663 1 3 D. Benson D. A. bmse000663 1 4 S. Bryant S. H. bmse000663 1 5 K. Canese K. ? bmse000663 1 6 V. Chetvenin V. ? bmse000663 1 7 D. Church D. M. bmse000663 1 8 M. DiCuccio M. ? bmse000663 1 9 R. Edgar R. ? bmse000663 1 10 S. Federhen S. ? bmse000663 1 11 L. Geer L. Y. bmse000663 1 12 W. Helmberg W. ? bmse000663 1 13 Y. Kapustin Y. ? bmse000663 1 14 D. Kenton D. L. bmse000663 1 15 O. Khovayko O. ? bmse000663 1 16 D. Lipman D. J. bmse000663 1 17 T. Madden T. L. bmse000663 1 18 D. Maglott D. R. bmse000663 1 19 J. Ostell J. ? bmse000663 1 20 K. Pruitt K. D. bmse000663 1 21 G. Schuler G. D. bmse000663 1 22 L. Schriml L. M. bmse000663 1 23 E. Sequeira E. ? bmse000663 1 24 S. Sherry S. T. bmse000663 1 25 K. Sirotkin K. ? bmse000663 1 26 A. Souvorov A. ? bmse000663 1 27 G. Starchenko G. ? bmse000663 1 28 T. Suzek T. O. bmse000663 1 29 R. Tatusov R. ? bmse000663 1 30 T. Tatusova T. A. bmse000663 1 31 L. Bagner L. ? bmse000663 1 32 E. Yaschenko E. ? bmse000663 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000663 _Assembly.ID 1 _Assembly.Name cortisone _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 cortisone 1 $cortisone yes native no no bmse000663 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cortisone _Entity.Sf_category entity _Entity.Sf_framecode cortisone _Entity.Entry_ID bmse000663 _Entity.ID 1 _Entity.Name cortisone _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 bmse000663 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 bmse000663 _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 $cortisone n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000663 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 bmse000663 _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 $cortisone 'chemical synthesis' bmse000663 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 bmse000663 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name cortisone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000663 _Chem_comp.InChI_code InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C21 H28 O5' _Chem_comp.Formula_weight 360.44402 _Chem_comp.Formula_mono_iso_wt_nat 360.1936740093 _Chem_comp.Formula_mono_iso_wt_13C 381.2641256031 _Chem_comp.Formula_mono_iso_wt_15N 360.1936740093 _Chem_comp.Formula_mono_iso_wt_13C_15N 381.2641256031 _Chem_comp.Image_file_name bmse000663.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000663.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 CORT synonym bmse000663 1 4-Pregnene-17alpha,21-diol-3,11,20-trione synonym bmse000663 1 [3H]-cortisone synonym bmse000663 1 17,21-dihydroxypregn-4-ene-3,11,20-trione synonym bmse000663 1 "Kendall's Compound E" synonym bmse000663 1 17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione synonym bmse000663 1 "Reichstein's Substance Fa" synonym bmse000663 1 17alpha-Hydroxy-11-dehydrocorticosterone synonym bmse000663 1 Cortisone synonym bmse000663 1 Corticosterone synonym bmse000663 1 CORTISONE synonym bmse000663 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/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 ; INCHI na na bmse000663 1 InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 INCHI ALATIS 3.003 bmse000663 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,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione ; PUBCHEM_IUPAC_NAME bmse000663 1 ; (8S,9S,10R,13S,14S,17R)-17-glycoloyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-quinone ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000663 1 ; (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000663 1 ; (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione ; PUBCHEM_IUPAC_CAS_NAME bmse000663 1 ; (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000663 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=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C bmse000663 1 isomeric C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C bmse000663 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 O26 O 8.0319 1.8625 1 bmse000663 1 O24 O 4.7950 1.1062 2 bmse000663 1 O25 O 9.0465 2.4920 3 bmse000663 1 O22 O 10.8722 1.6754 4 bmse000663 1 O23 O 2.0000 -2.4462 5 bmse000663 1 C15 C 7.3931 -0.3938 6 bmse000663 1 C20 C 7.3931 0.6062 7 bmse000663 1 C14 C 6.5271 -0.8938 8 bmse000663 1 C18 C 5.6610 -0.3938 9 bmse000663 1 C21 C 8.3393 0.9109 10 bmse000663 1 C19 C 4.7510 -0.9007 11 bmse000663 1 C6 C 8.3393 -0.6986 12 bmse000663 1 C10 C 6.5271 1.1062 13 bmse000663 1 C8 C 8.9229 0.1062 14 bmse000663 1 C4 C 6.5431 -1.9353 15 bmse000663 1 C16 C 5.6610 0.6062 16 bmse000663 1 C2 C 7.3931 1.6062 17 bmse000663 1 C12 C 4.7430 -1.9423 18 bmse000663 1 C3 C 5.6451 -2.4631 19 bmse000663 1 C7 C 3.8242 -0.3366 20 bmse000663 1 C1 C 4.7587 0.0993 21 bmse000663 1 C17 C 9.1493 1.4973 22 bmse000663 1 C5 C 2.8763 -0.8645 23 bmse000663 1 C9 C 3.8076 -2.4920 24 bmse000663 1 C13 C 2.8679 -1.9495 25 bmse000663 1 C11 C 10.0622 1.0890 26 bmse000663 1 H51 H 7.4777 -1.1893 27 bmse000663 1 H50 H 7.2229 -1.2885 28 bmse000663 1 H52 H 6.3539 0.0062 29 bmse000663 1 H39 H 8.8767 -1.0078 30 bmse000663 1 H40 H 8.0883 -1.2655 31 bmse000663 1 H46 H 6.1285 1.5811 32 bmse000663 1 H47 H 6.9256 1.5811 33 bmse000663 1 H43 H 9.3838 0.5209 34 bmse000663 1 H44 H 9.3838 -0.3086 35 bmse000663 1 H35 H 7.1523 -1.8198 36 bmse000663 1 H36 H 6.7611 -2.5157 37 bmse000663 1 H30 H 6.7731 1.6062 38 bmse000663 1 H32 H 7.3931 2.2262 39 bmse000663 1 H31 H 8.0131 1.6062 40 bmse000663 1 H33 H 5.2478 -2.9391 41 bmse000663 1 H34 H 6.0460 -2.9360 42 bmse000663 1 H41 H 4.2324 0.1301 43 bmse000663 1 H42 H 3.4343 0.1455 44 bmse000663 1 H27 H 4.1388 0.1041 45 bmse000663 1 H29 H 4.7635 0.7193 46 bmse000663 1 H28 H 5.3787 0.0945 47 bmse000663 1 H54 H 8.4476 2.3225 48 bmse000663 1 H37 H 2.6718 -0.2792 49 bmse000663 1 H38 H 2.2647 -0.9659 50 bmse000663 1 H45 H 3.8100 -3.1120 51 bmse000663 1 H48 H 10.5074 0.6575 52 bmse000663 1 H49 H 9.7146 0.5756 53 bmse000663 1 H53 H 11.4382 1.4222 54 bmse000663 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O26 O1 BMRB bmse000663 1 O24 O2 BMRB bmse000663 1 O25 O3 BMRB bmse000663 1 O22 O4 BMRB bmse000663 1 O23 O5 BMRB bmse000663 1 C15 C6 BMRB bmse000663 1 C20 C7 BMRB bmse000663 1 C14 C8 BMRB bmse000663 1 C18 C9 BMRB bmse000663 1 C21 C10 BMRB bmse000663 1 C19 C11 BMRB bmse000663 1 C6 C12 BMRB bmse000663 1 C10 C13 BMRB bmse000663 1 C8 C14 BMRB bmse000663 1 C4 C15 BMRB bmse000663 1 C16 C16 BMRB bmse000663 1 C2 C17 BMRB bmse000663 1 C12 C18 BMRB bmse000663 1 C3 C19 BMRB bmse000663 1 C7 C20 BMRB bmse000663 1 C1 C21 BMRB bmse000663 1 C17 C22 BMRB bmse000663 1 C5 C23 BMRB bmse000663 1 C9 C24 BMRB bmse000663 1 C13 C25 BMRB bmse000663 1 C11 C26 BMRB bmse000663 1 H51 H27 BMRB bmse000663 1 H50 H28 BMRB bmse000663 1 H52 H29 BMRB bmse000663 1 H39 H30 BMRB bmse000663 1 H40 H31 BMRB bmse000663 1 H46 H32 BMRB bmse000663 1 H47 H33 BMRB bmse000663 1 H43 H34 BMRB bmse000663 1 H44 H35 BMRB bmse000663 1 H35 H36 BMRB bmse000663 1 H36 H37 BMRB bmse000663 1 H30 H38 BMRB bmse000663 1 H32 H39 BMRB bmse000663 1 H31 H40 BMRB bmse000663 1 H33 H41 BMRB bmse000663 1 H34 H42 BMRB bmse000663 1 H41 H43 BMRB bmse000663 1 H42 H44 BMRB bmse000663 1 H27 H45 BMRB bmse000663 1 H29 H46 BMRB bmse000663 1 H28 H47 BMRB bmse000663 1 H54 H48 BMRB bmse000663 1 H37 H49 BMRB bmse000663 1 H38 H50 BMRB bmse000663 1 H45 H51 BMRB bmse000663 1 H48 H52 BMRB bmse000663 1 H49 H53 BMRB bmse000663 1 H53 H54 BMRB bmse000663 1 O26 O26 ALATIS bmse000663 1 O24 O24 ALATIS bmse000663 1 O25 O25 ALATIS bmse000663 1 O22 O22 ALATIS bmse000663 1 O23 O23 ALATIS bmse000663 1 C15 C15 ALATIS bmse000663 1 C20 C20 ALATIS bmse000663 1 C14 C14 ALATIS bmse000663 1 C18 C18 ALATIS bmse000663 1 C21 C21 ALATIS bmse000663 1 C19 C19 ALATIS bmse000663 1 C6 C6 ALATIS bmse000663 1 C10 C10 ALATIS bmse000663 1 C8 C8 ALATIS bmse000663 1 C4 C4 ALATIS bmse000663 1 C16 C16 ALATIS bmse000663 1 C2 C2 ALATIS bmse000663 1 C12 C12 ALATIS bmse000663 1 C3 C3 ALATIS bmse000663 1 C7 C7 ALATIS bmse000663 1 C1 C1 ALATIS bmse000663 1 C17 C17 ALATIS bmse000663 1 C5 C5 ALATIS bmse000663 1 C9 C9 ALATIS bmse000663 1 C13 C13 ALATIS bmse000663 1 C11 C11 ALATIS bmse000663 1 H51 H51 ALATIS bmse000663 1 H50 H50 ALATIS bmse000663 1 H52 H52 ALATIS bmse000663 1 H39 H39 ALATIS bmse000663 1 H40 H40 ALATIS bmse000663 1 H46 H46 ALATIS bmse000663 1 H47 H47 ALATIS bmse000663 1 H43 H43 ALATIS bmse000663 1 H44 H44 ALATIS bmse000663 1 H35 H35 ALATIS bmse000663 1 H36 H36 ALATIS bmse000663 1 H30 H30 ALATIS bmse000663 1 H32 H32 ALATIS bmse000663 1 H31 H31 ALATIS bmse000663 1 H33 H33 ALATIS bmse000663 1 H34 H34 ALATIS bmse000663 1 H41 H41 ALATIS bmse000663 1 H42 H42 ALATIS bmse000663 1 H27 H27 ALATIS bmse000663 1 H29 H29 ALATIS bmse000663 1 H28 H28 ALATIS bmse000663 1 H54 H54 ALATIS bmse000663 1 H37 H37 ALATIS bmse000663 1 H38 H38 ALATIS bmse000663 1 H45 H45 ALATIS bmse000663 1 H48 H48 ALATIS bmse000663 1 H49 H49 ALATIS bmse000663 1 H53 H53 ALATIS bmse000663 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 C21 O26 bmse000663 1 2 covalent SING O26 H54 bmse000663 1 3 covalent DOUB O24 C16 bmse000663 1 4 covalent DOUB O25 C17 bmse000663 1 5 covalent SING O22 C11 bmse000663 1 6 covalent SING O22 H53 bmse000663 1 7 covalent DOUB O23 C13 bmse000663 1 8 covalent SING C15 C20 bmse000663 1 9 covalent SING C15 C14 bmse000663 1 10 covalent SING C15 C6 bmse000663 1 11 covalent SING C15 H51 bmse000663 1 12 covalent SING C20 C21 bmse000663 1 13 covalent SING C20 C10 bmse000663 1 14 covalent SING C20 C2 bmse000663 1 15 covalent SING C14 C18 bmse000663 1 16 covalent SING C14 C4 bmse000663 1 17 covalent SING C14 H50 bmse000663 1 18 covalent SING C18 C19 bmse000663 1 19 covalent SING C18 C16 bmse000663 1 20 covalent SING C18 H52 bmse000663 1 21 covalent SING C21 C8 bmse000663 1 22 covalent SING C21 C17 bmse000663 1 23 covalent SING C19 C12 bmse000663 1 24 covalent SING C19 C7 bmse000663 1 25 covalent SING C19 C1 bmse000663 1 26 covalent SING C6 C8 bmse000663 1 27 covalent SING C6 H39 bmse000663 1 28 covalent SING C6 H40 bmse000663 1 29 covalent SING C10 C16 bmse000663 1 30 covalent SING C10 H46 bmse000663 1 31 covalent SING C10 H47 bmse000663 1 32 covalent SING C8 H43 bmse000663 1 33 covalent SING C8 H44 bmse000663 1 34 covalent SING C4 C3 bmse000663 1 35 covalent SING C4 H35 bmse000663 1 36 covalent SING C4 H36 bmse000663 1 37 covalent SING C2 H30 bmse000663 1 38 covalent SING C2 H32 bmse000663 1 39 covalent SING C2 H31 bmse000663 1 40 covalent SING C12 C3 bmse000663 1 41 covalent DOUB C12 C9 bmse000663 1 42 covalent SING C3 H33 bmse000663 1 43 covalent SING C3 H34 bmse000663 1 44 covalent SING C7 C5 bmse000663 1 45 covalent SING C7 H41 bmse000663 1 46 covalent SING C7 H42 bmse000663 1 47 covalent SING C1 H27 bmse000663 1 48 covalent SING C1 H29 bmse000663 1 49 covalent SING C1 H28 bmse000663 1 50 covalent SING C17 C11 bmse000663 1 51 covalent SING C5 C13 bmse000663 1 52 covalent SING C5 H37 bmse000663 1 53 covalent SING C5 H38 bmse000663 1 54 covalent SING C9 C13 bmse000663 1 55 covalent SING C9 H45 bmse000663 1 56 covalent SING C11 H48 bmse000663 1 57 covalent SING C11 H49 bmse000663 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 111677801 sid cortisone 'matching entry' bmse000663 1 no PubChem 222786 cid cortisone 'matching entry' bmse000663 1 no PubChem 48415817 sid cortisone 'matching entry' bmse000663 1 no PubChem 56313608 sid cortisone 'matching entry' bmse000663 1 no PubChem 51092041 sid cortisone 'matching entry' bmse000663 1 no PubChem 4024 sid cortisone 'matching entry' bmse000663 1 no PubChem 24278304 sid cortisone 'matching entry' bmse000663 1 no PubChem 24702315 sid cortisone 'matching entry' bmse000663 1 no PubChem 58097551 sid cortisone 'matching entry' bmse000663 1 no PubChem 12209743 sid cortisone 'matching entry' bmse000663 1 no PubChem 46386956 sid cortisone 'matching entry' bmse000663 1 no 'CAS Registry' 53-06-5 'registry number' cortisone 'matching entry' bmse000663 1 no Sigma-Aldrich C2755_SIGMA ? cortisone 'matching entry' bmse000663 1 no 'EPA DSSTox' 48582 ? cortisone 'matching entry' bmse000663 1 no BindingDB 28362 ? cortisone 'matching entry' bmse000663 1 no KEGG D07749 'compound ID' cortisone 'matching entry' bmse000663 1 no LipidMAPS LMST02030090 ? cortisone 'matching entry' bmse000663 1 no ZINC ZINC04083557 ? cortisone 'matching entry' bmse000663 1 no 'NIH Clinical Collection' SAM001246882 ? cortisone 'matching entry' bmse000663 1 yes MMCD cq_00513 ? cortisone 'matching entry' bmse000663 1 yes MDL MFCD00003610 ? cortisone 'matching entry' bmse000663 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 bmse000663 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000663 _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 cortisone 'natural abundance' 1 $cortisone Solute Saturated 1 Sigma cortisone n/a bmse000663 1 2 acetone '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000663 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000663 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 bmse000663 _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 bmse000663 1 temperature 298 K bmse000663 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000663 _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' bmse000663 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000663 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000663 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000663 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000663 2 Processing bmse000663 2 'Data analysis' bmse000663 2 'Peak picking' bmse000663 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000663 _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' bmse000663 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000663 3 'Peak picking' bmse000663 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000663 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000663 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000663 4 'Peak picking' bmse000663 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 bmse000663 _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 bmse000663 _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 bmse000663 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000663 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000663 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000663 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000663 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000663 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000663 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000663 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' bmse000663 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000663 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000663 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000663 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000663 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000663 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000663 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000663 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000663 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000663 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000663 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000663 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000663 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000663 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000663 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000663 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 bmse000663 _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 bmse000663 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 0.251450200 bmse000663 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 bmse000663 _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 bmse000663 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000663 1 3 '1D 13C' 1 $sample_1 bmse000663 1 4 '1D DEPT90' 1 $sample_1 bmse000663 1 5 '1D DEPT135' 1 $sample_1 bmse000663 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000663 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000663 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000663 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 bmse000663 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 C15 C 13 50.629 1 C6 bmse000663 1 2 1 1 1 C20 C 13 51.881 1 C7 bmse000663 1 3 1 1 1 C14 C 13 37.339 1 C8 bmse000663 1 4 1 1 1 C18 C 13 62.897 1 C9 bmse000663 1 5 1 1 1 C21 C 13 89.133 1 C10 bmse000663 1 6 1 1 1 C19 C 13 39.033 1 C11 bmse000663 1 7 1 1 1 C6 C 13 23.897 1 C12 bmse000663 1 8 1 1 1 C10 C 13 51.027 1 C13 bmse000663 1 9 1 1 1 C8 C 13 35.422 4 C14 bmse000663 1 10 1 1 1 C4 C 13 35.422 4 C15 bmse000663 1 11 1 1 1 C16 C 13 210.272 1 C16 bmse000663 1 12 1 1 1 C2 C 13 16.102 1 C17 bmse000663 1 13 1 1 1 C12 C 13 169.317 1 C18 bmse000663 1 14 1 1 1 C3 C 13 35.255 4 C19 bmse000663 1 15 1 1 1 C7 C 13 34.293 4 C20 bmse000663 1 16 1 1 1 C1 C 13 17.555 1 C21 bmse000663 1 17 1 1 1 C17 C 13 212.496 1 C22 bmse000663 1 18 1 1 1 C5 C 13 33.308 4 C23 bmse000663 1 19 1 1 1 C9 C 13 124.849 1 C24 bmse000663 1 20 1 1 1 C13 C 13 198.674 1 C25 bmse000663 1 21 1 1 1 C11 C 13 67.829 1 C26 bmse000663 1 22 1 1 1 H51 H 1 2.463 4 H27 bmse000663 1 23 1 1 1 H50 H 1 2.311 4 H28 bmse000663 1 24 1 1 1 H52 H 1 2.148 4 H29 bmse000663 1 25 1 1 1 H39 H 1 2.042 4 H30 bmse000663 1 26 1 1 1 H40 H 1 1.921 4 H31 bmse000663 1 27 1 1 1 H46 H 1 2.463 4 H32 bmse000663 1 28 1 1 1 H47 H 1 2.311 4 H33 bmse000663 1 29 1 1 1 H43 H 1 2.463 4 H34 bmse000663 1 30 1 1 1 H44 H 1 2.311 4 H35 bmse000663 1 31 1 1 1 H35 H 1 2.463 4 H36 bmse000663 1 32 1 1 1 H36 H 1 2.311 4 H37 bmse000663 1 33 1 1 1 H30 H 1 0.601 1 H38 bmse000663 1 34 1 1 1 H32 H 1 0.601 1 H39 bmse000663 1 35 1 1 1 H31 H 1 0.601 1 H40 bmse000663 1 36 1 1 1 H33 H 1 2.148 4 H41 bmse000663 1 37 1 1 1 H34 H 1 2.042 4 H42 bmse000663 1 38 1 1 1 H41 H 1 1.921 4 H43 bmse000663 1 39 1 1 1 H42 H 1 1.735 4 H44 bmse000663 1 40 1 1 1 H27 H 1 1.426 1 H45 bmse000663 1 41 1 1 1 H29 H 1 1.426 1 H46 bmse000663 1 42 1 1 1 H28 H 1 1.426 1 H47 bmse000663 1 43 1 1 1 H54 H 1 1.735 4 H48 bmse000663 1 44 1 1 1 H37 H 1 1.489 4 H49 bmse000663 1 45 1 1 1 H38 H 1 1.322 4 H50 bmse000663 1 46 1 1 1 H45 H 1 5.636 1 H51 bmse000663 1 47 1 1 1 H48 H 1 4.609 2 H52 bmse000663 1 48 1 1 1 H49 H 1 4.225 2 H53 bmse000663 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 9 bmse000663 1 2 10 bmse000663 1 2 14 bmse000663 1 2 15 bmse000663 1 2 18 bmse000663 1 3 22 bmse000663 1 3 23 bmse000663 1 3 24 bmse000663 1 3 25 bmse000663 1 3 26 bmse000663 1 3 43 bmse000663 1 4 27 bmse000663 1 4 28 bmse000663 1 5 29 bmse000663 1 5 30 bmse000663 1 6 31 bmse000663 1 6 32 bmse000663 1 6 36 bmse000663 1 6 37 bmse000663 1 6 38 bmse000663 1 6 39 bmse000663 1 6 44 bmse000663 1 6 45 bmse000663 1 7 47 bmse000663 1 7 48 bmse000663 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 bmse000663 _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' 6493.50649350649 bmse000663 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 bmse000663 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000663 1 2 bmse000663 1 3 bmse000663 1 4 bmse000663 1 5 bmse000663 1 6 bmse000663 1 7 bmse000663 1 8 bmse000663 1 9 bmse000663 1 10 bmse000663 1 11 bmse000663 1 12 bmse000663 1 13 bmse000663 1 14 bmse000663 1 15 bmse000663 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 bmse000663 1 2 1 integration bmse000663 1 3 1 integration bmse000663 1 4 1 integration bmse000663 1 5 2 integration bmse000663 1 6 4 integration bmse000663 1 7 1 integration bmse000663 1 8 2 integration bmse000663 1 9 6 integration bmse000663 1 10 1 integration bmse000663 1 11 2 integration bmse000663 1 12 1 integration bmse000663 1 13 3 integration bmse000663 1 14 1 integration bmse000663 1 15 3 integration bmse000663 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 5.636 s bmse000663 1 2 1 4.609 d bmse000663 1 3 1 4.225 d bmse000663 1 4 1 2.988 d bmse000663 1 5 1 2.711 m bmse000663 1 6 1 2.463 m bmse000663 1 7 1 2.311 m bmse000663 1 8 1 2.148 m bmse000663 1 9 1 2.042 m bmse000663 1 10 1 1.921 m bmse000663 1 11 1 1.735 m bmse000663 1 12 1 1.489 m bmse000663 1 13 1 1.426 s bmse000663 1 14 1 1.322 m bmse000663 1 15 1 0.601 s bmse000663 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 5.636 1 1 1 H45 bmse000663 1 2 1 4.609 1 1 1 H48 bmse000663 1 2 1 4.609 1 1 1 H49 bmse000663 1 3 1 4.225 1 1 1 H48 bmse000663 1 3 1 4.225 1 1 1 H49 bmse000663 1 4 1 2.988 1 1 1 H46 bmse000663 1 4 1 2.988 1 1 1 H47 bmse000663 1 5 1 2.711 1 1 1 H43 bmse000663 1 5 1 2.711 1 1 1 H44 bmse000663 1 6 1 2.463 1 1 1 H51 bmse000663 1 6 1 2.463 1 1 1 H50 bmse000663 1 6 1 2.463 1 1 1 H52 bmse000663 1 6 1 2.463 1 1 1 H39 bmse000663 1 6 1 2.463 1 1 1 H40 bmse000663 1 6 1 2.463 1 1 1 H46 bmse000663 1 6 1 2.463 1 1 1 H47 bmse000663 1 6 1 2.463 1 1 1 H43 bmse000663 1 6 1 2.463 1 1 1 H44 bmse000663 1 6 1 2.463 1 1 1 H35 bmse000663 1 6 1 2.463 1 1 1 H36 bmse000663 1 6 1 2.463 1 1 1 H33 bmse000663 1 6 1 2.463 1 1 1 H34 bmse000663 1 6 1 2.463 1 1 1 H41 bmse000663 1 6 1 2.463 1 1 1 H42 bmse000663 1 6 1 2.463 1 1 1 H54 bmse000663 1 6 1 2.463 1 1 1 H37 bmse000663 1 6 1 2.463 1 1 1 H38 bmse000663 1 7 1 2.311 1 1 1 H51 bmse000663 1 7 1 2.311 1 1 1 H50 bmse000663 1 7 1 2.311 1 1 1 H52 bmse000663 1 7 1 2.311 1 1 1 H39 bmse000663 1 7 1 2.311 1 1 1 H40 bmse000663 1 7 1 2.311 1 1 1 H46 bmse000663 1 7 1 2.311 1 1 1 H47 bmse000663 1 7 1 2.311 1 1 1 H43 bmse000663 1 7 1 2.311 1 1 1 H44 bmse000663 1 7 1 2.311 1 1 1 H35 bmse000663 1 7 1 2.311 1 1 1 H36 bmse000663 1 7 1 2.311 1 1 1 H33 bmse000663 1 7 1 2.311 1 1 1 H34 bmse000663 1 7 1 2.311 1 1 1 H41 bmse000663 1 7 1 2.311 1 1 1 H42 bmse000663 1 7 1 2.311 1 1 1 H54 bmse000663 1 7 1 2.311 1 1 1 H37 bmse000663 1 7 1 2.311 1 1 1 H38 bmse000663 1 8 1 2.148 1 1 1 H51 bmse000663 1 8 1 2.148 1 1 1 H50 bmse000663 1 8 1 2.148 1 1 1 H52 bmse000663 1 8 1 2.148 1 1 1 H39 bmse000663 1 8 1 2.148 1 1 1 H40 bmse000663 1 8 1 2.148 1 1 1 H46 bmse000663 1 8 1 2.148 1 1 1 H47 bmse000663 1 8 1 2.148 1 1 1 H43 bmse000663 1 8 1 2.148 1 1 1 H44 bmse000663 1 8 1 2.148 1 1 1 H35 bmse000663 1 8 1 2.148 1 1 1 H36 bmse000663 1 8 1 2.148 1 1 1 H33 bmse000663 1 8 1 2.148 1 1 1 H34 bmse000663 1 8 1 2.148 1 1 1 H41 bmse000663 1 8 1 2.148 1 1 1 H42 bmse000663 1 8 1 2.148 1 1 1 H54 bmse000663 1 8 1 2.148 1 1 1 H37 bmse000663 1 8 1 2.148 1 1 1 H38 bmse000663 1 9 1 2.042 1 1 1 H51 bmse000663 1 9 1 2.042 1 1 1 H50 bmse000663 1 9 1 2.042 1 1 1 H52 bmse000663 1 9 1 2.042 1 1 1 H39 bmse000663 1 9 1 2.042 1 1 1 H40 bmse000663 1 9 1 2.042 1 1 1 H46 bmse000663 1 9 1 2.042 1 1 1 H47 bmse000663 1 9 1 2.042 1 1 1 H43 bmse000663 1 9 1 2.042 1 1 1 H44 bmse000663 1 9 1 2.042 1 1 1 H35 bmse000663 1 9 1 2.042 1 1 1 H36 bmse000663 1 9 1 2.042 1 1 1 H33 bmse000663 1 9 1 2.042 1 1 1 H34 bmse000663 1 9 1 2.042 1 1 1 H41 bmse000663 1 9 1 2.042 1 1 1 H42 bmse000663 1 9 1 2.042 1 1 1 H54 bmse000663 1 9 1 2.042 1 1 1 H37 bmse000663 1 9 1 2.042 1 1 1 H38 bmse000663 1 10 1 1.921 1 1 1 H51 bmse000663 1 10 1 1.921 1 1 1 H50 bmse000663 1 10 1 1.921 1 1 1 H52 bmse000663 1 10 1 1.921 1 1 1 H39 bmse000663 1 10 1 1.921 1 1 1 H40 bmse000663 1 10 1 1.921 1 1 1 H46 bmse000663 1 10 1 1.921 1 1 1 H47 bmse000663 1 10 1 1.921 1 1 1 H43 bmse000663 1 10 1 1.921 1 1 1 H44 bmse000663 1 10 1 1.921 1 1 1 H35 bmse000663 1 10 1 1.921 1 1 1 H36 bmse000663 1 10 1 1.921 1 1 1 H33 bmse000663 1 10 1 1.921 1 1 1 H34 bmse000663 1 10 1 1.921 1 1 1 H41 bmse000663 1 10 1 1.921 1 1 1 H42 bmse000663 1 10 1 1.921 1 1 1 H54 bmse000663 1 10 1 1.921 1 1 1 H37 bmse000663 1 10 1 1.921 1 1 1 H38 bmse000663 1 11 1 1.735 1 1 1 H51 bmse000663 1 11 1 1.735 1 1 1 H50 bmse000663 1 11 1 1.735 1 1 1 H52 bmse000663 1 11 1 1.735 1 1 1 H39 bmse000663 1 11 1 1.735 1 1 1 H40 bmse000663 1 11 1 1.735 1 1 1 H46 bmse000663 1 11 1 1.735 1 1 1 H47 bmse000663 1 11 1 1.735 1 1 1 H43 bmse000663 1 11 1 1.735 1 1 1 H44 bmse000663 1 11 1 1.735 1 1 1 H35 bmse000663 1 11 1 1.735 1 1 1 H36 bmse000663 1 11 1 1.735 1 1 1 H33 bmse000663 1 11 1 1.735 1 1 1 H34 bmse000663 1 11 1 1.735 1 1 1 H41 bmse000663 1 11 1 1.735 1 1 1 H42 bmse000663 1 11 1 1.735 1 1 1 H54 bmse000663 1 11 1 1.735 1 1 1 H37 bmse000663 1 11 1 1.735 1 1 1 H38 bmse000663 1 12 1 1.489 1 1 1 H51 bmse000663 1 12 1 1.489 1 1 1 H50 bmse000663 1 12 1 1.489 1 1 1 H52 bmse000663 1 12 1 1.489 1 1 1 H39 bmse000663 1 12 1 1.489 1 1 1 H40 bmse000663 1 12 1 1.489 1 1 1 H46 bmse000663 1 12 1 1.489 1 1 1 H47 bmse000663 1 12 1 1.489 1 1 1 H43 bmse000663 1 12 1 1.489 1 1 1 H44 bmse000663 1 12 1 1.489 1 1 1 H35 bmse000663 1 12 1 1.489 1 1 1 H36 bmse000663 1 12 1 1.489 1 1 1 H33 bmse000663 1 12 1 1.489 1 1 1 H34 bmse000663 1 12 1 1.489 1 1 1 H41 bmse000663 1 12 1 1.489 1 1 1 H42 bmse000663 1 12 1 1.489 1 1 1 H54 bmse000663 1 12 1 1.489 1 1 1 H37 bmse000663 1 12 1 1.489 1 1 1 H38 bmse000663 1 13 1 1.426 1 1 1 H27 bmse000663 1 13 1 1.426 1 1 1 H29 bmse000663 1 13 1 1.426 1 1 1 H28 bmse000663 1 14 1 1.322 1 1 1 H35 bmse000663 1 14 1 1.322 1 1 1 H36 bmse000663 1 14 1 1.322 1 1 1 H33 bmse000663 1 14 1 1.322 1 1 1 H34 bmse000663 1 14 1 1.322 1 1 1 H41 bmse000663 1 14 1 1.322 1 1 1 H42 bmse000663 1 14 1 1.322 1 1 1 H37 bmse000663 1 14 1 1.322 1 1 1 H38 bmse000663 1 15 1 0.601 1 1 1 H30 bmse000663 1 15 1 0.601 1 1 1 H32 bmse000663 1 15 1 0.601 1 1 1 H31 bmse000663 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000663 1 2 bmse000663 1 3 bmse000663 1 4 bmse000663 1 5 bmse000663 1 6 bmse000663 1 7 bmse000663 1 8 bmse000663 1 9 bmse000663 1 10 bmse000663 1 11 bmse000663 1 12 bmse000663 1 13 bmse000663 1 14 bmse000663 1 15 bmse000663 1 16 bmse000663 1 17 bmse000663 1 18 bmse000663 1 19 bmse000663 1 20 bmse000663 1 21 bmse000663 1 22 bmse000663 1 23 bmse000663 1 24 bmse000663 1 25 bmse000663 1 26 bmse000663 1 27 bmse000663 1 28 bmse000663 1 29 bmse000663 1 30 bmse000663 1 31 bmse000663 1 32 bmse000663 1 33 bmse000663 1 34 bmse000663 1 35 bmse000663 1 36 bmse000663 1 37 bmse000663 1 38 bmse000663 1 39 bmse000663 1 40 bmse000663 1 41 bmse000663 1 42 bmse000663 1 43 bmse000663 1 44 bmse000663 1 45 bmse000663 1 46 bmse000663 1 47 bmse000663 1 48 bmse000663 1 49 bmse000663 1 50 bmse000663 1 51 bmse000663 1 52 bmse000663 1 53 bmse000663 1 54 bmse000663 1 55 bmse000663 1 56 bmse000663 1 57 bmse000663 1 58 bmse000663 1 59 bmse000663 1 60 bmse000663 1 61 bmse000663 1 62 bmse000663 1 63 bmse000663 1 64 bmse000663 1 65 bmse000663 1 66 bmse000663 1 67 bmse000663 1 68 bmse000663 1 69 bmse000663 1 70 bmse000663 1 71 bmse000663 1 72 bmse000663 1 73 bmse000663 1 74 bmse000663 1 75 bmse000663 1 76 bmse000663 1 77 bmse000663 1 78 bmse000663 1 79 bmse000663 1 80 bmse000663 1 81 bmse000663 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 10.355 Height bmse000663 1 2 2.944 Height bmse000663 1 3 3.671 Height bmse000663 1 4 4.101 Height bmse000663 1 5 3.306 Height bmse000663 1 6 5.864 Height bmse000663 1 7 6.667 Height bmse000663 1 8 100.037 Height bmse000663 1 9 1.792 Height bmse000663 1 10 1.928 Height bmse000663 1 11 3.877 Height bmse000663 1 12 3.867 Height bmse000663 1 13 4.403 Height bmse000663 1 14 2.511 Height bmse000663 1 15 2.332 Height bmse000663 1 16 3.202 Height bmse000663 1 17 2.322 Height bmse000663 1 18 2.590 Height bmse000663 1 19 5.233 Height bmse000663 1 20 5.783 Height bmse000663 1 21 3.277 Height bmse000663 1 22 1.914 Height bmse000663 1 23 1.776 Height bmse000663 1 24 2.919 Height bmse000663 1 25 2.682 Height bmse000663 1 26 2.662 Height bmse000663 1 27 2.505 Height bmse000663 1 28 2.244 Height bmse000663 1 29 3.631 Height bmse000663 1 30 2.705 Height bmse000663 1 31 2.378 Height bmse000663 1 32 4.179 Height bmse000663 1 33 2.536 Height bmse000663 1 34 6.505 Height bmse000663 1 35 4.257 Height bmse000663 1 36 7.956 Height bmse000663 1 37 9.448 Height bmse000663 1 38 6.893 Height bmse000663 1 39 3.290 Height bmse000663 1 40 3.252 Height bmse000663 1 41 3.250 Height bmse000663 1 42 0.934 Height bmse000663 1 43 1.018 Height bmse000663 1 44 2.626 Height bmse000663 1 45 2.070 Height bmse000663 1 46 2.720 Height bmse000663 1 47 1.421 Height bmse000663 1 48 1.309 Height bmse000663 1 49 2.143 Height bmse000663 1 50 2.398 Height bmse000663 1 51 1.888 Height bmse000663 1 52 3.628 Height bmse000663 1 53 2.406 Height bmse000663 1 54 1.748 Height bmse000663 1 55 1.793 Height bmse000663 1 56 1.944 Height bmse000663 1 57 1.955 Height bmse000663 1 58 3.365 Height bmse000663 1 59 3.305 Height bmse000663 1 60 1.732 Height bmse000663 1 61 1.594 Height bmse000663 1 62 0.978 Height bmse000663 1 63 1.019 Height bmse000663 1 64 2.903 Height bmse000663 1 65 2.757 Height bmse000663 1 66 2.823 Height bmse000663 1 67 2.607 Height bmse000663 1 68 1.118 Height bmse000663 1 69 1.164 Height bmse000663 1 70 45.890 Height bmse000663 1 71 0.879 Height bmse000663 1 72 0.875 Height bmse000663 1 73 2.241 Height bmse000663 1 74 2.472 Height bmse000663 1 75 2.448 Height bmse000663 1 76 2.263 Height bmse000663 1 77 1.012 Height bmse000663 1 78 0.889 Height bmse000663 1 79 40.928 Height bmse000663 1 80 -0.492 Height bmse000663 1 81 -0.529 Height bmse000663 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 5.635 bmse000663 1 2 1 4.626 bmse000663 1 3 1 4.587 bmse000663 1 4 1 4.242 bmse000663 1 5 1 4.202 bmse000663 1 6 1 2.998 bmse000663 1 7 1 2.973 bmse000663 1 8 1 2.922 bmse000663 1 9 1 2.764 bmse000663 1 10 1 2.758 bmse000663 1 11 1 2.735 bmse000663 1 12 1 2.710 bmse000663 1 13 1 2.703 bmse000663 1 14 1 2.693 bmse000663 1 15 1 2.683 bmse000663 1 16 1 2.674 bmse000663 1 17 1 2.665 bmse000663 1 18 1 2.550 bmse000663 1 19 1 2.525 bmse000663 1 20 1 2.512 bmse000663 1 21 1 2.488 bmse000663 1 22 1 2.471 bmse000663 1 23 1 2.461 bmse000663 1 24 1 2.438 bmse000663 1 25 1 2.431 bmse000663 1 26 1 2.427 bmse000663 1 27 1 2.408 bmse000663 1 28 1 2.397 bmse000663 1 29 1 2.322 bmse000663 1 30 1 2.293 bmse000663 1 31 1 2.177 bmse000663 1 32 1 2.170 bmse000663 1 33 1 2.163 bmse000663 1 34 1 2.144 bmse000663 1 35 1 2.137 bmse000663 1 36 1 2.121 bmse000663 1 37 1 2.039 bmse000663 1 38 1 2.028 bmse000663 1 39 1 2.010 bmse000663 1 40 1 2.004 bmse000663 1 41 1 2.000 bmse000663 1 42 1 1.958 bmse000663 1 43 1 1.951 bmse000663 1 44 1 1.933 bmse000663 1 45 1 1.924 bmse000663 1 46 1 1.915 bmse000663 1 47 1 1.898 bmse000663 1 48 1 1.892 bmse000663 1 49 1 1.803 bmse000663 1 50 1 1.791 bmse000663 1 51 1 1.784 bmse000663 1 52 1 1.773 bmse000663 1 53 1 1.761 bmse000663 1 54 1 1.754 bmse000663 1 55 1 1.742 bmse000663 1 56 1 1.731 bmse000663 1 57 1 1.722 bmse000663 1 58 1 1.702 bmse000663 1 59 1 1.694 bmse000663 1 60 1 1.674 bmse000663 1 61 1 1.666 bmse000663 1 62 1 1.530 bmse000663 1 63 1 1.519 bmse000663 1 64 1 1.507 bmse000663 1 65 1 1.495 bmse000663 1 66 1 1.483 bmse000663 1 67 1 1.471 bmse000663 1 68 1 1.459 bmse000663 1 69 1 1.446 bmse000663 1 70 1 1.424 bmse000663 1 71 1 1.365 bmse000663 1 72 1 1.357 bmse000663 1 73 1 1.338 bmse000663 1 74 1 1.332 bmse000663 1 75 1 1.312 bmse000663 1 76 1 1.305 bmse000663 1 77 1 1.288 bmse000663 1 78 1 1.279 bmse000663 1 79 1 0.600 bmse000663 1 80 1 -1.693 bmse000663 1 81 1 -1.759 bmse000663 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 bmse000663 _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' 29761.9047619048 bmse000663 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 bmse000663 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000663 2 2 bmse000663 2 3 bmse000663 2 4 bmse000663 2 5 bmse000663 2 6 bmse000663 2 7 bmse000663 2 8 bmse000663 2 9 bmse000663 2 10 bmse000663 2 11 bmse000663 2 12 bmse000663 2 13 bmse000663 2 14 bmse000663 2 15 bmse000663 2 16 bmse000663 2 17 bmse000663 2 18 bmse000663 2 19 bmse000663 2 20 bmse000663 2 21 bmse000663 2 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 1 212.4956 s bmse000663 2 2 1 210.272 s bmse000663 2 3 1 198.6738 s bmse000663 2 4 1 169.3172 s bmse000663 2 5 1 124.849 s bmse000663 2 6 1 89.1327 s bmse000663 2 7 1 67.8287 s bmse000663 2 8 1 62.8971 s bmse000663 2 9 1 51.8808 s bmse000663 2 10 1 51.0266 s bmse000663 2 11 1 50.6291 s bmse000663 2 12 1 39.0333 s bmse000663 2 13 1 37.3392 s bmse000663 2 14 1 35.4217 s bmse000663 2 15 1 35.2552 s bmse000663 2 16 1 34.2932 s bmse000663 2 17 1 33.3079 s bmse000663 2 18 1 32.8745 s bmse000663 2 19 1 23.8969 s bmse000663 2 20 1 17.5553 s bmse000663 2 21 1 16.1021 s bmse000663 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 1 212.4956 1 1 1 C17 bmse000663 2 2 1 210.272 1 1 1 C16 bmse000663 2 3 1 198.6738 1 1 1 C13 bmse000663 2 4 1 169.3172 1 1 1 C12 bmse000663 2 5 1 124.849 1 1 1 C9 bmse000663 2 6 1 89.1327 1 1 1 C21 bmse000663 2 7 1 67.8287 1 1 1 C11 bmse000663 2 8 1 62.8971 1 1 1 C18 bmse000663 2 9 1 51.8808 1 1 1 C20 bmse000663 2 10 1 51.0266 1 1 1 C10 bmse000663 2 11 1 50.6291 1 1 1 C15 bmse000663 2 12 1 39.0333 1 1 1 C19 bmse000663 2 13 1 37.3392 1 1 1 C14 bmse000663 2 14 1 35.4217 1 1 1 C4 bmse000663 2 14 1 35.4217 1 1 1 C3 bmse000663 2 14 1 35.4217 1 1 1 C7 bmse000663 2 14 1 35.4217 1 1 1 C5 bmse000663 2 14 1 35.4217 1 1 1 C8 bmse000663 2 15 1 35.2552 1 1 1 C4 bmse000663 2 15 1 35.2552 1 1 1 C3 bmse000663 2 15 1 35.2552 1 1 1 C7 bmse000663 2 15 1 35.2552 1 1 1 C5 bmse000663 2 15 1 35.2552 1 1 1 C8 bmse000663 2 16 1 34.2932 1 1 1 C4 bmse000663 2 16 1 34.2932 1 1 1 C3 bmse000663 2 16 1 34.2932 1 1 1 C7 bmse000663 2 16 1 34.2932 1 1 1 C5 bmse000663 2 17 1 33.3079 1 1 1 C4 bmse000663 2 17 1 33.3079 1 1 1 C3 bmse000663 2 17 1 33.3079 1 1 1 C7 bmse000663 2 17 1 33.3079 1 1 1 C5 bmse000663 2 18 1 32.8745 1 1 1 C4 bmse000663 2 18 1 32.8745 1 1 1 C3 bmse000663 2 18 1 32.8745 1 1 1 C7 bmse000663 2 18 1 32.8745 1 1 1 C5 bmse000663 2 19 1 23.8969 1 1 1 C6 bmse000663 2 20 1 17.5553 1 1 1 C1 bmse000663 2 21 1 16.1021 1 1 1 C2 bmse000663 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000663 2 2 bmse000663 2 3 bmse000663 2 4 bmse000663 2 5 bmse000663 2 6 bmse000663 2 7 bmse000663 2 8 bmse000663 2 9 bmse000663 2 10 bmse000663 2 11 bmse000663 2 12 bmse000663 2 13 bmse000663 2 14 bmse000663 2 15 bmse000663 2 16 bmse000663 2 17 bmse000663 2 18 bmse000663 2 19 bmse000663 2 20 bmse000663 2 21 bmse000663 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 0.767 Height bmse000663 2 2 1.520 Height bmse000663 2 3 1.454 Height bmse000663 2 4 1.306 Height bmse000663 2 5 2.578 Height bmse000663 2 6 1.473 Height bmse000663 2 7 1.519 Height bmse000663 2 8 2.257 Height bmse000663 2 9 1.600 Height bmse000663 2 10 2.541 Height bmse000663 2 11 2.619 Height bmse000663 2 12 2.304 Height bmse000663 2 13 2.527 Height bmse000663 2 14 2.335 Height bmse000663 2 15 1.828 Height bmse000663 2 16 2.809 Height bmse000663 2 17 2.648 Height bmse000663 2 18 2.708 Height bmse000663 2 19 2.172 Height bmse000663 2 20 3.039 Height bmse000663 2 21 2.806 Height bmse000663 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 1 212.518 bmse000663 2 2 1 210.295 bmse000663 2 3 1 198.695 bmse000663 2 4 1 169.338 bmse000663 2 5 1 124.865 bmse000663 2 6 1 89.153 bmse000663 2 7 1 67.847 bmse000663 2 8 1 62.909 bmse000663 2 9 1 51.901 bmse000663 2 10 1 51.044 bmse000663 2 11 1 50.647 bmse000663 2 12 1 39.050 bmse000663 2 13 1 37.356 bmse000663 2 14 1 35.433 bmse000663 2 15 1 35.267 bmse000663 2 16 1 34.308 bmse000663 2 17 1 33.326 bmse000663 2 18 1 32.893 bmse000663 2 19 1 23.913 bmse000663 2 20 1 17.574 bmse000663 2 21 1 16.121 bmse000663 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 bmse000663 _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' 29761.9047619048 bmse000663 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 bmse000663 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000663 3 2 bmse000663 3 3 bmse000663 3 4 bmse000663 3 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 1 124.8531 s bmse000663 3 2 1 62.9018 s bmse000663 3 3 1 50.6339 s bmse000663 3 4 1 37.3433 s bmse000663 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 1 124.8531 1 1 1 C9 bmse000663 3 2 1 62.9018 1 1 1 C18 bmse000663 3 3 1 50.6339 1 1 1 C15 bmse000663 3 4 1 37.3433 1 1 1 C14 bmse000663 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 bmse000663 _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' 29761.9047619048 bmse000663 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 bmse000663 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000663 4 2 bmse000663 4 3 bmse000663 4 4 bmse000663 4 5 bmse000663 4 6 bmse000663 4 7 bmse000663 4 8 bmse000663 4 9 bmse000663 4 10 bmse000663 4 11 bmse000663 4 12 bmse000663 4 13 bmse000663 4 14 bmse000663 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 1 124.8512 positive bmse000663 4 2 1 67.8288 negative bmse000663 4 3 1 62.8974 positive bmse000663 4 4 1 51.0265 negative bmse000663 4 5 1 50.6292 positive bmse000663 4 6 1 37.3379 positive bmse000663 4 7 1 35.4209 negative bmse000663 4 8 1 35.255 negative bmse000663 4 9 1 34.2926 negative bmse000663 4 10 1 33.3065 negative bmse000663 4 11 1 32.8746 negative bmse000663 4 12 1 23.8955 negative bmse000663 4 13 1 17.5547 positive bmse000663 4 14 1 16.1023 positive bmse000663 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 1 124.8512 1 1 1 C9 bmse000663 4 2 1 67.8288 1 1 1 C11 bmse000663 4 3 1 62.8974 1 1 1 C18 bmse000663 4 4 1 51.0265 1 1 1 C10 bmse000663 4 5 1 50.6292 1 1 1 C15 bmse000663 4 6 1 37.3379 1 1 1 C14 bmse000663 4 7 1 35.4209 1 1 1 C4 bmse000663 4 7 1 35.4209 1 1 1 C3 bmse000663 4 7 1 35.4209 1 1 1 C7 bmse000663 4 7 1 35.4209 1 1 1 C5 bmse000663 4 7 1 35.4209 1 1 1 C8 bmse000663 4 8 1 35.255 1 1 1 C4 bmse000663 4 8 1 35.255 1 1 1 C3 bmse000663 4 8 1 35.255 1 1 1 C7 bmse000663 4 8 1 35.255 1 1 1 C5 bmse000663 4 8 1 35.255 1 1 1 C8 bmse000663 4 9 1 34.2926 1 1 1 C4 bmse000663 4 9 1 34.2926 1 1 1 C3 bmse000663 4 9 1 34.2926 1 1 1 C7 bmse000663 4 9 1 34.2926 1 1 1 C5 bmse000663 4 10 1 33.3065 1 1 1 C4 bmse000663 4 10 1 33.3065 1 1 1 C3 bmse000663 4 10 1 33.3065 1 1 1 C7 bmse000663 4 10 1 33.3065 1 1 1 C5 bmse000663 4 11 1 32.8746 1 1 1 C4 bmse000663 4 11 1 32.8746 1 1 1 C3 bmse000663 4 11 1 32.8746 1 1 1 C7 bmse000663 4 11 1 32.8746 1 1 1 C5 bmse000663 4 12 1 23.8955 1 1 1 C6 bmse000663 4 13 1 17.5547 1 1 1 C1 bmse000663 4 14 1 16.1023 1 1 1 C2 bmse000663 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 bmse000663 _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' 6493.50649350649 bmse000663 5 2 C 13 'Full C' 29664.5950108848 bmse000663 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 bmse000663 5 3 $software_3 bmse000663 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000663 5 2 bmse000663 5 3 bmse000663 5 4 bmse000663 5 5 bmse000663 5 6 bmse000663 5 7 bmse000663 5 8 bmse000663 5 9 bmse000663 5 10 bmse000663 5 11 bmse000663 5 12 bmse000663 5 13 bmse000663 5 14 bmse000663 5 15 bmse000663 5 16 bmse000663 5 17 bmse000663 5 18 bmse000663 5 19 bmse000663 5 20 bmse000663 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 5.6354 bmse000663 5 1 2 124.8193 bmse000663 5 2 1 4.6082 bmse000663 5 2 2 67.7514 bmse000663 5 3 1 4.2202 bmse000663 5 3 2 67.7514 bmse000663 5 4 1 2.128 bmse000663 5 4 2 62.9089 bmse000663 5 5 1 2.9865 bmse000663 5 5 2 51.0246 bmse000663 5 6 1 2.0536 bmse000663 5 6 2 51.0246 bmse000663 5 7 1 2.5201 bmse000663 5 7 2 50.6489 bmse000663 5 8 1 2.0425 bmse000663 5 8 2 37.3026 bmse000663 5 9 1 2.7079 bmse000663 5 9 2 35.3197 bmse000663 5 10 1 1.7232 bmse000663 5 10 2 35.3197 bmse000663 5 11 1 2.4311 bmse000663 5 11 2 34.3234 bmse000663 5 12 1 2.1545 bmse000663 5 12 2 34.3234 bmse000663 5 13 1 1.321 bmse000663 5 13 2 33.324 bmse000663 5 14 1 2.0161 bmse000663 5 14 2 33.324 bmse000663 5 15 1 2.5189 bmse000663 5 15 2 32.9162 bmse000663 5 16 1 2.3198 bmse000663 5 16 2 32.9162 bmse000663 5 17 1 1.9254 bmse000663 5 17 2 23.7303 bmse000663 5 18 1 1.4882 bmse000663 5 18 2 23.7303 bmse000663 5 19 1 1.425 bmse000663 5 19 2 17.5546 bmse000663 5 20 1 0.6006 bmse000663 5 20 2 16.0435 bmse000663 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 5.6354 1 1 1 H45 ? bmse000663 5 1 2 124.8193 1 1 1 C9 ? bmse000663 5 2 1 4.6082 1 1 1 H48 ? bmse000663 5 2 1 4.6082 1 1 1 H49 ? bmse000663 5 2 2 67.7514 1 1 1 C11 ? bmse000663 5 3 1 4.2202 1 1 1 H48 ? bmse000663 5 3 1 4.2202 1 1 1 H49 ? bmse000663 5 3 2 67.7514 1 1 1 C11 ? bmse000663 5 4 1 2.128 1 1 1 H52 ? bmse000663 5 4 2 62.9089 1 1 1 C18 ? bmse000663 5 5 1 2.9865 1 1 1 H46 ? bmse000663 5 5 1 2.9865 1 1 1 H47 ? bmse000663 5 5 2 51.0246 1 1 1 C10 ? bmse000663 5 6 1 2.0536 1 1 1 H46 ? bmse000663 5 6 1 2.0536 1 1 1 H47 ? bmse000663 5 6 2 51.0246 1 1 1 C10 ? bmse000663 5 7 1 2.5201 1 1 1 H51 ? bmse000663 5 7 2 50.6489 1 1 1 C15 ? bmse000663 5 8 1 2.0425 1 1 1 H50 'Long range coupling with peak(s) to c 9, 6' bmse000663 5 8 2 37.3026 1 1 1 C14 'Long range coupling with peak(s) to c 9, 6' bmse000663 5 9 1 2.7079 1 1 1 H43 ? bmse000663 5 9 1 2.7079 1 1 1 H44 ? bmse000663 5 9 2 35.3197 1 1 1 C8 ? bmse000663 5 10 1 1.7232 1 1 1 H43 ? bmse000663 5 10 1 1.7232 1 1 1 H44 ? bmse000663 5 10 2 35.3197 1 1 1 C8 ? bmse000663 5 11 1 2.4311 1 1 1 H35 ? bmse000663 5 11 1 2.4311 1 1 1 H36 ? bmse000663 5 11 1 2.4311 1 1 1 H33 ? bmse000663 5 11 1 2.4311 1 1 1 H34 ? bmse000663 5 11 1 2.4311 1 1 1 H41 ? bmse000663 5 11 1 2.4311 1 1 1 H42 ? bmse000663 5 11 1 2.4311 1 1 1 H37 ? bmse000663 5 11 1 2.4311 1 1 1 H38 ? bmse000663 5 11 2 34.3234 1 1 1 C4 ? bmse000663 5 11 2 34.3234 1 1 1 C3 ? bmse000663 5 11 2 34.3234 1 1 1 C7 ? bmse000663 5 11 2 34.3234 1 1 1 C5 ? bmse000663 5 12 1 2.1545 1 1 1 H35 ? bmse000663 5 12 1 2.1545 1 1 1 H36 ? bmse000663 5 12 1 2.1545 1 1 1 H33 ? bmse000663 5 12 1 2.1545 1 1 1 H34 ? bmse000663 5 12 1 2.1545 1 1 1 H41 ? bmse000663 5 12 1 2.1545 1 1 1 H42 ? bmse000663 5 12 1 2.1545 1 1 1 H37 ? bmse000663 5 12 1 2.1545 1 1 1 H38 ? bmse000663 5 12 2 34.3234 1 1 1 C4 ? bmse000663 5 12 2 34.3234 1 1 1 C3 ? bmse000663 5 12 2 34.3234 1 1 1 C7 ? bmse000663 5 12 2 34.3234 1 1 1 C5 ? bmse000663 5 13 1 1.321 1 1 1 H35 ? bmse000663 5 13 1 1.321 1 1 1 H36 ? bmse000663 5 13 1 1.321 1 1 1 H33 ? bmse000663 5 13 1 1.321 1 1 1 H34 ? bmse000663 5 13 1 1.321 1 1 1 H41 ? bmse000663 5 13 1 1.321 1 1 1 H42 ? bmse000663 5 13 1 1.321 1 1 1 H37 ? bmse000663 5 13 1 1.321 1 1 1 H38 ? bmse000663 5 13 2 33.324 1 1 1 C4 ? bmse000663 5 13 2 33.324 1 1 1 C3 ? bmse000663 5 13 2 33.324 1 1 1 C7 ? bmse000663 5 13 2 33.324 1 1 1 C5 ? bmse000663 5 14 1 2.0161 1 1 1 H35 ? bmse000663 5 14 1 2.0161 1 1 1 H36 ? bmse000663 5 14 1 2.0161 1 1 1 H33 ? bmse000663 5 14 1 2.0161 1 1 1 H34 ? bmse000663 5 14 1 2.0161 1 1 1 H41 ? bmse000663 5 14 1 2.0161 1 1 1 H42 ? bmse000663 5 14 1 2.0161 1 1 1 H37 ? bmse000663 5 14 1 2.0161 1 1 1 H38 ? bmse000663 5 14 2 33.324 1 1 1 C4 ? bmse000663 5 14 2 33.324 1 1 1 C3 ? bmse000663 5 14 2 33.324 1 1 1 C7 ? bmse000663 5 14 2 33.324 1 1 1 C5 ? bmse000663 5 15 1 2.5189 1 1 1 H35 ? bmse000663 5 15 1 2.5189 1 1 1 H36 ? bmse000663 5 15 1 2.5189 1 1 1 H33 ? bmse000663 5 15 1 2.5189 1 1 1 H34 ? bmse000663 5 15 1 2.5189 1 1 1 H41 ? bmse000663 5 15 1 2.5189 1 1 1 H42 ? bmse000663 5 15 1 2.5189 1 1 1 H37 ? bmse000663 5 15 1 2.5189 1 1 1 H38 ? bmse000663 5 15 2 32.9162 1 1 1 C4 ? bmse000663 5 15 2 32.9162 1 1 1 C3 ? bmse000663 5 15 2 32.9162 1 1 1 C7 ? bmse000663 5 15 2 32.9162 1 1 1 C5 ? bmse000663 5 16 1 2.3198 1 1 1 H35 ? bmse000663 5 16 1 2.3198 1 1 1 H36 ? bmse000663 5 16 1 2.3198 1 1 1 H33 ? bmse000663 5 16 1 2.3198 1 1 1 H34 ? bmse000663 5 16 1 2.3198 1 1 1 H41 ? bmse000663 5 16 1 2.3198 1 1 1 H42 ? bmse000663 5 16 1 2.3198 1 1 1 H37 ? bmse000663 5 16 1 2.3198 1 1 1 H38 ? bmse000663 5 16 2 32.9162 1 1 1 C4 ? bmse000663 5 16 2 32.9162 1 1 1 C3 ? bmse000663 5 16 2 32.9162 1 1 1 C7 ? bmse000663 5 16 2 32.9162 1 1 1 C5 ? bmse000663 5 17 1 1.9254 1 1 1 H39 'Long range coupling with peak(s) to c 6, 14' bmse000663 5 17 1 1.9254 1 1 1 H40 'Long range coupling with peak(s) to c 6, 14' bmse000663 5 17 2 23.7303 1 1 1 C6 'Long range coupling with peak(s) to c 6, 14' bmse000663 5 18 1 1.4882 1 1 1 H39 ? bmse000663 5 18 1 1.4882 1 1 1 H40 ? bmse000663 5 18 2 23.7303 1 1 1 C6 ? bmse000663 5 19 1 1.425 1 1 1 H27 ? bmse000663 5 19 1 1.425 1 1 1 H29 ? bmse000663 5 19 1 1.425 1 1 1 H28 ? bmse000663 5 19 2 17.5546 1 1 1 C1 ? bmse000663 5 20 1 0.6006 1 1 1 H30 ? bmse000663 5 20 1 0.6006 1 1 1 H32 ? bmse000663 5 20 1 0.6006 1 1 1 H31 ? bmse000663 5 20 2 16.0435 1 1 1 C2 ? bmse000663 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 bmse000663 _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' 6493.50649350649 bmse000663 6 2 C 13 'Full C' 29664.5950108848 bmse000663 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 bmse000663 6 3 $software_3 bmse000663 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000663 6 2 bmse000663 6 3 bmse000663 6 4 bmse000663 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 4.606 bmse000663 6 1 2 212.483 bmse000663 6 2 1 4.214 bmse000663 6 2 2 212.483 bmse000663 6 3 1 0.599 bmse000663 6 3 2 51.78 bmse000663 6 4 1 0.599 bmse000663 6 4 2 89.166 bmse000663 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 4.606 1 1 1 H48 bmse000663 6 1 1 4.606 1 1 1 H49 bmse000663 6 1 2 212.483 1 1 1 C17 bmse000663 6 2 1 4.214 1 1 1 H48 bmse000663 6 2 1 4.214 1 1 1 H49 bmse000663 6 2 2 212.483 1 1 1 C17 bmse000663 6 3 1 0.599 1 1 1 H30 bmse000663 6 3 1 0.599 1 1 1 H32 bmse000663 6 3 1 0.599 1 1 1 H31 bmse000663 6 3 2 51.78 1 1 1 C20 bmse000663 6 4 1 0.599 1 1 1 H30 bmse000663 6 4 1 0.599 1 1 1 H32 bmse000663 6 4 1 0.599 1 1 1 H31 bmse000663 6 4 2 89.166 1 1 1 C21 bmse000663 6 stop_ save_