data_bmse001169 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001169 _Entry.Title ; 3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-02-16 _Entry.Accession_date 2016-02-17 _Entry.Last_release_date 2016-02-17 _Entry.Original_release_date 2016-02-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.92 _Entry.Original_NMR_STAR_version 3.1.1.92 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001169 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Maria Nesterova M. . . bmse001169 2 Lawrence Clos L. J. II bmse001169 3 Christopher Stancic C. . . bmse001169 4 Mark Anderson M. E. . bmse001169 5 John Markley J. L. . bmse001169 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Resonance Facility at Madison' NMRFAM bmse001169 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001169 spectral_peak_list 5 bmse001169 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 19 bmse001169 '1H chemical shifts' 27 bmse001169 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2016-02-17 . original BMRB . bmse001169 2 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001169 3 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001169 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001169 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.DOI 10.1093/nar/gkl1031 _Citation.PubMed_ID 17170002 _Citation.Title ; Database resources of the National Center for Biotechnology Information ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume 35 _Citation.Journal_issue 'Database issue' _Citation.Journal_ISSN 0305-1048 _Citation.Page_first D1 _Citation.Page_last D2 _Citation.Year 2007 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 David Wheeler D. L. bmse001169 1 2 Tanya Barrett T. . bmse001169 1 3 Dennis Benson D. A. bmse001169 1 4 Stephen Bryant S. H. bmse001169 1 5 Kathi Canese K. . bmse001169 1 6 Vyacheslav Chetvenin V. . bmse001169 1 7 Deanna Church D. M. bmse001169 1 8 Michael DiCuccio M. . bmse001169 1 9 Ron Edgar R. . bmse001169 1 10 Scott Federhen S. . bmse001169 1 11 Lewis Geer L. Y. bmse001169 1 13 Yuri Kapustin Y. . bmse001169 1 14 Oleg Khovayko O. . bmse001169 1 15 David Landsman D. . bmse001169 1 16 David Lipman D. J. bmse001169 1 17 Thomas Madden T. L. bmse001169 1 18 Donna Maglott D. R. bmse001169 1 19 James Ostell J. . bmse001169 1 20 Vadim Miller V. . bmse001169 1 21 Kim Pruitt K. D. bmse001169 1 22 Gregory Schuler G. D. bmse001169 1 23 Edwin Sequeira E. . bmse001169 1 24 Steven Sherry S. T. bmse001169 1 25 Karl Sirotkin K. . bmse001169 1 26 Alexandre Souvorov A. . bmse001169 1 27 Grigory Starchenko G. . bmse001169 1 28 Roman Tatusov R. L. bmse001169 1 29 Tatiana Tatusova T. A. bmse001169 1 30 Lukas Wagner L. . bmse001169 1 31 Eugene Yaschenko E. . bmse001169 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001169 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.DOI 10.1007/s11306-012-0490-9 _Citation.PubMed_ID PMC3651530 _Citation.Title ; NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Metabolomics _Citation.Journal_name_full Metabolomics _Citation.Journal_volume 9 _Citation.Journal_issue 3 _Citation.Journal_ISSN 1573-3882 _Citation.Page_first 558 _Citation.Page_last 563 _Citation.Year 2013 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Lawrence Clos L. J. II bmse001169 2 2 M Jofre M. F. . bmse001169 2 3 James Ellinger J. J. . bmse001169 2 4 William Westler W. M. . bmse001169 2 5 John Markley J. L. . bmse001169 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001169 _Assembly.ID 1 _Assembly.Name 3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' 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 3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione 1 $entity_1 yes native no no bmse001169 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 BMET001169 O21 O bmse001169 1 2 1 1 1 1 BMET001169 O20 O bmse001169 1 3 1 1 1 1 BMET001169 O22 O bmse001169 1 4 1 1 1 1 BMET001169 C18 C bmse001169 1 5 1 1 1 1 BMET001169 C13 C bmse001169 1 6 1 1 1 1 BMET001169 C17 C bmse001169 1 7 1 1 1 1 BMET001169 C14 C bmse001169 1 8 1 1 1 1 BMET001169 C11 C bmse001169 1 9 1 1 1 1 BMET001169 C19 C bmse001169 1 10 1 1 1 1 BMET001169 C4 C bmse001169 1 11 1 1 1 1 BMET001169 C3 C bmse001169 1 12 1 1 1 1 BMET001169 C8 C bmse001169 1 13 1 1 1 1 BMET001169 C10 C bmse001169 1 14 1 1 1 1 BMET001169 C15 C bmse001169 1 15 1 1 1 1 BMET001169 C5 C bmse001169 1 16 1 1 1 1 BMET001169 C9 C bmse001169 1 17 1 1 1 1 BMET001169 C1 C bmse001169 1 18 1 1 1 1 BMET001169 C7 C bmse001169 1 19 1 1 1 1 BMET001169 C16 C bmse001169 1 20 1 1 1 1 BMET001169 C12 C bmse001169 1 21 1 1 1 1 BMET001169 C6 C bmse001169 1 22 1 1 1 1 BMET001169 C2 C bmse001169 1 23 1 1 1 1 BMET001169 H50 H bmse001169 1 24 1 1 1 1 BMET001169 H47 H bmse001169 1 25 1 1 1 1 BMET001169 H49 H bmse001169 1 26 1 1 1 1 BMET001169 H48 H bmse001169 1 27 1 1 1 1 BMET001169 H45 H bmse001169 1 28 1 1 1 1 BMET001169 H31 H bmse001169 1 29 1 1 1 1 BMET001169 H32 H bmse001169 1 30 1 1 1 1 BMET001169 H29 H bmse001169 1 31 1 1 1 1 BMET001169 H30 H bmse001169 1 32 1 1 1 1 BMET001169 H39 H bmse001169 1 33 1 1 1 1 BMET001169 H40 H bmse001169 1 34 1 1 1 1 BMET001169 H43 H bmse001169 1 35 1 1 1 1 BMET001169 H44 H bmse001169 1 36 1 1 1 1 BMET001169 H33 H bmse001169 1 37 1 1 1 1 BMET001169 H34 H bmse001169 1 38 1 1 1 1 BMET001169 H41 H bmse001169 1 39 1 1 1 1 BMET001169 H42 H bmse001169 1 40 1 1 1 1 BMET001169 H23 H bmse001169 1 41 1 1 1 1 BMET001169 H25 H bmse001169 1 42 1 1 1 1 BMET001169 H24 H bmse001169 1 43 1 1 1 1 BMET001169 H37 H bmse001169 1 44 1 1 1 1 BMET001169 H38 H bmse001169 1 45 1 1 1 1 BMET001169 H46 H bmse001169 1 46 1 1 1 1 BMET001169 H35 H bmse001169 1 47 1 1 1 1 BMET001169 H36 H bmse001169 1 48 1 1 1 1 BMET001169 H27 H bmse001169 1 49 1 1 1 1 BMET001169 H28 H bmse001169 1 50 1 1 1 1 BMET001169 H26 H bmse001169 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001169 _Entity.ID 1 _Entity.Name 3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione _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.Nonpolymer_comp_ID BMET001169 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 304.42382 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 BMET001169 $chem_comp_1 bmse001169 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 bmse001169 _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.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na 'multiple natural sources' yes na na na na na bmse001169 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 bmse001169 _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 $entity_1 'chemical synthesis' bmse001169 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 bmse001169 _Chem_comp.ID BMET001169 _Chem_comp.Provenance BMRB _Chem_comp.Name 3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001169 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 50 _Chem_comp.Number_atoms_nh 22 _Chem_comp.InChI_code InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C19H28O3 _Chem_comp.Formula_weight 304.42382 _Chem_comp.Formula_mono_iso_wt_nat 304.203844756001 _Chem_comp.Formula_mono_iso_wt_13C 323.267586678001 _Chem_comp.Formula_mono_iso_wt_15N 304.203844756001 _Chem_comp.Formula_mono_iso_wt_13C_15N 323.267586678001 _Chem_comp.Image_file_name bmse001169.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001169.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 3-ALPHA-HYDROXY-5-BETA-ANDROSTANE-11,17-DIONE name bmse001169 BMET001169 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 CC12CC(=O)C3C(CCC4CC(O)CCC43C)C1CCC2=O SMILES_CANONICAL RDKit 2015.09.2 bmse001169 BMET001169 CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4=O)C)O SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001169 BMET001169 C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O SMILES_ISOMERIC RDKit 2015.09.2 bmse001169 BMET001169 C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C)O SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001169 BMET001169 IUNYGQONJQTULL-UKZLPJRTSA-N INCHI_KEY OpenBabel 2.3.2 bmse001169 BMET001169 IUNYGQONJQTULL-UKZLPJRTSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001169 BMET001169 IUNYGQONJQTULL-UKZLPJRTSA-N INCHI_KEY RDKit 2015.09.2 bmse001169 BMET001169 ; InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1 ; INCHI OpenBabel 2.3.2 bmse001169 BMET001169 ; InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1 ; INCHI PUBCHEM_IUPAC na bmse001169 BMET001169 ; InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1 ; INCHI RDKit 2015.09.2 bmse001169 BMET001169 O=C1C2C3(C)C(CCC2C2C(C)(C1)C(=O)CC2)CC(O)CC3 SMILES RDKit 2015.09.2 bmse001169 BMET001169 O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CCC2=O)C)C SMILES OpenBabel 2.3.2 bmse001169 BMET001169 O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CCC2=O)C)C SMILES_CANONICAL OpenBabel 2.3.2 bmse001169 BMET001169 InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1 INCHI ALATIS 1.0 bmse001169 BMET001169 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; (3R,5R,8S,9S,10S,13S,14S)-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione ; PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001169 BMET001169 ; (3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione ; PUBCHEM_IUPAC_CAS_NAME na na bmse001169 BMET001169 ; (3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione ; PUBCHEM_IUPAC_NAME na na bmse001169 BMET001169 ; (3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione ; PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001169 BMET001169 ; (3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione ; 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001169 BMET001169 ; (3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-quinone ; PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001169 BMET001169 3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001169 BMET001169 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _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 O21 O N 0 no 5.3307 1.4215 1 bmse001169 BMET001169 O20 O N 0 no 2.5357 -2.1309 2 bmse001169 BMET001169 O22 O N 0 no 9.1857 2.1767 3 bmse001169 BMET001169 C18 C S 0 no 5.2868 -0.5854 4 bmse001169 BMET001169 C13 C S 0 no 7.0628 -0.5785 5 bmse001169 BMET001169 C17 C S 0 no 6.1968 -0.0785 6 bmse001169 BMET001169 C14 C S 0 no 7.9288 -0.0785 7 bmse001169 BMET001169 C11 C R 0 no 5.2787 -1.627 8 bmse001169 BMET001169 C19 C S 0 no 7.9288 0.9215 9 bmse001169 BMET001169 C4 C N 0 no 7.0789 -1.62 10 bmse001169 BMET001169 C3 C N 0 no 6.1808 -2.1478 11 bmse001169 BMET001169 C8 C N 0 no 4.3599 -0.0213 12 bmse001169 BMET001169 C10 C N 0 no 7.0628 1.4215 13 bmse001169 BMET001169 C15 C N 0 no 6.1968 0.9215 14 bmse001169 BMET001169 C5 C N 0 no 8.875 -0.3833 15 bmse001169 BMET001169 C9 C N 0 no 4.3433 -2.1767 16 bmse001169 BMET001169 C1 C N 0 no 5.2945 0.4146 17 bmse001169 BMET001169 C7 C N 0 no 3.412 -0.5493 18 bmse001169 BMET001169 C16 C N 0 no 8.875 1.2262 19 bmse001169 BMET001169 C12 C R 0 no 3.4037 -1.6342 20 bmse001169 BMET001169 C6 C N 0 no 9.4586 0.4215 21 bmse001169 BMET001169 C2 C N 0 no 7.9288 1.9215 22 bmse001169 BMET001169 H50 H N 0 no 7.8022 -0.9979 23 bmse001169 BMET001169 H47 H N 0 no 6.9329 0.3465 24 bmse001169 BMET001169 H49 H N 0 no 8.0188 -0.9238 25 bmse001169 BMET001169 H48 H N 0 no 5.282 -2.477 26 bmse001169 BMET001169 H45 H N 0 no 7.2969 -2.2004 27 bmse001169 BMET001169 H31 H N 0 no 7.688 -1.5046 28 bmse001169 BMET001169 H32 H N 0 no 5.7835 -2.6238 29 bmse001169 BMET001169 H29 H N 0 no 6.5818 -2.6207 30 bmse001169 BMET001169 H30 H N 0 no 4.7681 0.4454 31 bmse001169 BMET001169 H39 H N 0 no 3.97 0.4607 32 bmse001169 BMET001169 H40 H N 0 no 7.4613 1.8964 33 bmse001169 BMET001169 H43 H N 0 no 6.6643 1.8964 34 bmse001169 BMET001169 H44 H N 0 no 8.624 -0.9502 35 bmse001169 BMET001169 H33 H N 0 no 9.4124 -0.6925 36 bmse001169 BMET001169 H34 H N 0 no 3.946 -2.6527 37 bmse001169 BMET001169 H41 H N 0 no 4.7443 -2.6496 38 bmse001169 BMET001169 H42 H N 0 no 5.9145 0.4098 39 bmse001169 BMET001169 H23 H N 0 no 5.2993 1.0346 40 bmse001169 BMET001169 H25 H N 0 no 4.6745 0.4194 41 bmse001169 BMET001169 H24 H N 0 no 3.2075 0.036 42 bmse001169 BMET001169 H37 H N 0 no 2.8004 -0.6506 43 bmse001169 BMET001169 H38 H N 0 no 2.8686 -1.3211 44 bmse001169 BMET001169 H46 H N 0 no 9.9195 0.0067 45 bmse001169 BMET001169 H35 H N 0 no 9.9195 0.8362 46 bmse001169 BMET001169 H36 H N 0 no 8.5488 1.9215 47 bmse001169 BMET001169 H27 H N 0 no 7.9288 2.5415 48 bmse001169 BMET001169 H28 H N 0 no 7.3088 1.9215 49 bmse001169 BMET001169 H26 H N 0 no 2.0 -1.8188 50 bmse001169 BMET001169 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 carbonyl DOUB O21 C15 no N 1 bmse001169 BMET001169 2 covalent SING C12 O20 no N 2 bmse001169 BMET001169 3 covalent SING O20 H26 no N 3 bmse001169 BMET001169 4 carbonyl DOUB O22 C16 no N 4 bmse001169 BMET001169 5 covalent SING C18 C17 no N 5 bmse001169 BMET001169 6 covalent SING C18 C11 no N 6 bmse001169 BMET001169 7 covalent SING C18 C8 no N 7 bmse001169 BMET001169 8 covalent SING C18 C1 no N 8 bmse001169 BMET001169 9 covalent SING C13 C17 no N 9 bmse001169 BMET001169 10 covalent SING C13 C14 no N 10 bmse001169 BMET001169 11 covalent SING C13 C4 no N 11 bmse001169 BMET001169 12 covalent SING C13 H50 no N 12 bmse001169 BMET001169 13 covalent SING C17 C15 no N 13 bmse001169 BMET001169 14 covalent SING C17 H47 no N 14 bmse001169 BMET001169 15 covalent SING C14 C19 no N 15 bmse001169 BMET001169 16 covalent SING C14 C5 no N 16 bmse001169 BMET001169 17 covalent SING C14 H49 no N 17 bmse001169 BMET001169 18 covalent SING C11 C3 no N 18 bmse001169 BMET001169 19 covalent SING C11 C9 no N 19 bmse001169 BMET001169 20 covalent SING C11 H48 no N 20 bmse001169 BMET001169 21 covalent SING C19 C10 no N 21 bmse001169 BMET001169 22 covalent SING C19 C16 no N 22 bmse001169 BMET001169 23 covalent SING C19 C2 no N 23 bmse001169 BMET001169 24 covalent SING C4 C3 no N 24 bmse001169 BMET001169 25 covalent SING C4 H45 no N 25 bmse001169 BMET001169 26 covalent SING C4 H31 no N 26 bmse001169 BMET001169 27 covalent SING C3 H32 no N 27 bmse001169 BMET001169 28 covalent SING C3 H29 no N 28 bmse001169 BMET001169 29 covalent SING C8 C7 no N 29 bmse001169 BMET001169 30 covalent SING C8 H30 no N 30 bmse001169 BMET001169 31 covalent SING C8 H39 no N 31 bmse001169 BMET001169 32 covalent SING C10 C15 no N 32 bmse001169 BMET001169 33 covalent SING C10 H40 no N 33 bmse001169 BMET001169 34 covalent SING C10 H43 no N 34 bmse001169 BMET001169 35 covalent SING C5 C6 no N 35 bmse001169 BMET001169 36 covalent SING C5 H44 no N 36 bmse001169 BMET001169 37 covalent SING C5 H33 no N 37 bmse001169 BMET001169 38 covalent SING C9 C12 no N 38 bmse001169 BMET001169 39 covalent SING C9 H34 no N 39 bmse001169 BMET001169 40 covalent SING C9 H41 no N 40 bmse001169 BMET001169 41 covalent SING C1 H42 no N 41 bmse001169 BMET001169 42 covalent SING C1 H23 no N 42 bmse001169 BMET001169 43 covalent SING C1 H25 no N 43 bmse001169 BMET001169 44 covalent SING C7 C12 no N 44 bmse001169 BMET001169 45 covalent SING C7 H24 no N 45 bmse001169 BMET001169 46 covalent SING C7 H37 no N 46 bmse001169 BMET001169 47 covalent SING C16 C6 no N 47 bmse001169 BMET001169 48 covalent SING C12 H38 no N 48 bmse001169 BMET001169 49 covalent SING C6 H46 no N 49 bmse001169 BMET001169 50 covalent SING C6 H35 no N 50 bmse001169 BMET001169 51 covalent SING C2 H36 no N 51 bmse001169 BMET001169 52 covalent SING C2 H27 no N 52 bmse001169 BMET001169 53 covalent SING C2 H28 no N 53 bmse001169 BMET001169 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_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_16222 . bmse001169 BMET001169 yes PubChem 101850 cid bmse001169 BMET001169 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_pubchem bmse001169 BMET001169 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001169 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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 3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 3-ALPHA-HYDROXY-5-BETA-ANDROSTANE-11,17-DIONE R183164 bmse001169 1 2 Acetone-d6 . . . . . solvent 100.0 % . . . bmse001169 1 3 TMS . . . . . reference 0.05 % . . . bmse001169 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 bmse001169 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm bmse001169 1 temperature 298 0.1 K bmse001169 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001169 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html bmse001169 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001169 1 'data analysis' bmse001169 1 'peak picking' bmse001169 1 processing bmse001169 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001169 _Software.ID 2 _Software.Name NMRbot _Software.Version 20140226 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001169 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001169 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001169 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_kerry _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode kerry _NMR_spectrometer.Entry_ID bmse001169 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with SampleJet automated sample changer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _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 bmse001169 _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 $kerry bmse001169 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001169 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001169 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001169 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001169 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001169 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001169 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001169 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001169 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001169 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 1D_1H text/directory nmr/set01 'NMR experiment directory' bmse001169 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001169 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001169 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001169 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001169 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001169 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001169 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001169 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001169 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001169 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001169 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001169 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001169 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001169 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001169 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001169 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001169 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001169 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001169 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001169 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001169 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001169 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001169 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001169 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set01 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set01 _Chem_shift_reference.Entry_ID bmse001169 _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 C 13 TMS 'methyl carbons' ppm 0.0 internal direct 1.0 bmse001169 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001169 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_chem_shift_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001169 _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_ref_set01 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 bmse001169 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001169 1 3 '1D 13C' 1 $sample_1 bmse001169 1 4 '1D DEPT90' 1 $sample_1 bmse001169 1 5 '1D DEPT135' 1 $sample_1 bmse001169 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001169 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001169 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001169 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001169 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_topspin bmse001169 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 4 1 1 1 BMET001169 C18 C 13 35.0875 1 bmse001169 1 2 5 1 1 1 BMET001169 C13 C 13 37.2704 1 bmse001169 1 3 6 1 1 1 BMET001169 C17 C 13 52.5338 1 bmse001169 1 4 7 1 1 1 BMET001169 C14 C 13 50.8603 1 bmse001169 1 5 8 1 1 1 BMET001169 C11 C 13 43.8543 1 bmse001169 1 6 9 1 1 1 BMET001169 C19 C 13 37.3223 1 bmse001169 1 7 10 1 1 1 BMET001169 C4 C 13 26.3919 1 bmse001169 1 8 11 1 1 1 BMET001169 C3 C 13 27.3777 1 bmse001169 1 9 12 1 1 1 BMET001169 C8 C 13 35.4517 1 bmse001169 1 10 13 1 1 1 BMET001169 C10 C 13 51.1756 1 bmse001169 1 11 14 1 1 1 BMET001169 C15 C 13 209.9009 1 bmse001169 1 12 15 1 1 1 BMET001169 C5 C 13 22.0007 1 bmse001169 1 13 16 1 1 1 BMET001169 C9 C 13 31.7688 1 bmse001169 1 14 17 1 1 1 BMET001169 C1 C 13 23.6586 1 bmse001169 1 15 18 1 1 1 BMET001169 C7 C 13 37.3164 1 bmse001169 1 16 19 1 1 1 BMET001169 C16 C 13 217.3752 1 bmse001169 1 17 20 1 1 1 BMET001169 C12 C 13 71.1227 1 bmse001169 1 18 21 1 1 1 BMET001169 C6 C 13 36.5337 1 bmse001169 1 19 22 1 1 1 BMET001169 C2 C 13 14.9211 1 bmse001169 1 20 23 1 1 1 BMET001169 H50 H 1 1.9589 1 bmse001169 1 21 24 1 1 1 BMET001169 H47 H 1 2.6491 1 bmse001169 1 22 25 1 1 1 BMET001169 H49 H 1 2.1842 1 bmse001169 1 23 26 1 1 1 BMET001169 H48 H 1 1.3146 1 bmse001169 1 24 27 1 1 1 BMET001169 H45 H 1 1.4846 2 bmse001169 1 25 28 1 1 1 BMET001169 H31 H 1 1.7166 2 bmse001169 1 26 29 1 1 1 BMET001169 H32 H 1 1.3184 2 bmse001169 1 27 30 1 1 1 BMET001169 H29 H 1 1.3184 2 bmse001169 1 28 31 1 1 1 BMET001169 H30 H 1 0.9827 2 bmse001169 1 29 32 1 1 1 BMET001169 H39 H 1 2.5089 2 bmse001169 1 30 33 1 1 1 BMET001169 H40 H 1 2.5277 1 bmse001169 1 31 34 1 1 1 BMET001169 H43 H 1 2.5277 1 bmse001169 1 32 35 1 1 1 BMET001169 H44 H 1 1.6779 2 bmse001169 1 33 36 1 1 1 BMET001169 H33 H 1 2.0993 2 bmse001169 1 34 37 1 1 1 BMET001169 H34 H 1 1.1946 2 bmse001169 1 35 38 1 1 1 BMET001169 H41 H 1 1.5658 2 bmse001169 1 36 39 1 1 1 BMET001169 H42 H 1 1.1637 1 bmse001169 1 37 40 1 1 1 BMET001169 H23 H 1 1.1637 1 bmse001169 1 38 41 1 1 1 BMET001169 H25 H 1 1.1637 1 bmse001169 1 39 42 1 1 1 BMET001169 H24 H 1 1.4806 2 bmse001169 1 40 43 1 1 1 BMET001169 H37 H 1 1.6693 2 bmse001169 1 41 44 1 1 1 BMET001169 H38 H 1 3.5192 1 bmse001169 1 42 45 1 1 1 BMET001169 H46 H 1 2.203 2 bmse001169 1 43 46 1 1 1 BMET001169 H35 H 1 2.4958 2 bmse001169 1 44 47 1 1 1 BMET001169 H36 H 1 0.7771 1 bmse001169 1 45 48 1 1 1 BMET001169 H27 H 1 0.7771 1 bmse001169 1 46 49 1 1 1 BMET001169 H28 H 1 0.7771 1 bmse001169 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01 _Spectral_peak_list.Entry_ID bmse001169 _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 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.03 ppm bmse001169 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 1 $software_topspin bmse001169 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001169 1 2 bmse001169 1 3 bmse001169 1 4 bmse001169 1 5 bmse001169 1 6 bmse001169 1 7 bmse001169 1 8 bmse001169 1 9 bmse001169 1 10 bmse001169 1 11 bmse001169 1 12 bmse001169 1 13 bmse001169 1 14 bmse001169 1 15 bmse001169 1 16 bmse001169 1 17 bmse001169 1 18 bmse001169 1 19 bmse001169 1 20 bmse001169 1 21 bmse001169 1 22 bmse001169 1 23 bmse001169 1 24 bmse001169 1 25 bmse001169 1 26 bmse001169 1 27 bmse001169 1 28 bmse001169 1 29 bmse001169 1 30 bmse001169 1 31 bmse001169 1 32 bmse001169 1 33 bmse001169 1 34 bmse001169 1 35 bmse001169 1 36 bmse001169 1 37 bmse001169 1 38 bmse001169 1 39 bmse001169 1 40 bmse001169 1 41 bmse001169 1 42 bmse001169 1 43 bmse001169 1 44 bmse001169 1 45 bmse001169 1 46 bmse001169 1 47 bmse001169 1 48 bmse001169 1 49 bmse001169 1 50 bmse001169 1 51 bmse001169 1 52 bmse001169 1 53 bmse001169 1 54 bmse001169 1 55 bmse001169 1 56 bmse001169 1 57 bmse001169 1 58 bmse001169 1 59 bmse001169 1 60 bmse001169 1 61 bmse001169 1 62 bmse001169 1 63 bmse001169 1 64 bmse001169 1 65 bmse001169 1 66 bmse001169 1 67 bmse001169 1 68 bmse001169 1 69 bmse001169 1 70 bmse001169 1 71 bmse001169 1 72 bmse001169 1 73 bmse001169 1 74 bmse001169 1 75 bmse001169 1 76 bmse001169 1 77 bmse001169 1 78 bmse001169 1 79 bmse001169 1 80 bmse001169 1 81 bmse001169 1 82 bmse001169 1 83 bmse001169 1 84 bmse001169 1 85 bmse001169 1 86 bmse001169 1 87 bmse001169 1 88 bmse001169 1 89 bmse001169 1 90 bmse001169 1 91 bmse001169 1 92 bmse001169 1 93 bmse001169 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 -21.14 'relative height' bmse001169 1 2 80.87 'relative height' bmse001169 1 3 -17.39 'relative height' bmse001169 1 4 155.65 'relative height' bmse001169 1 5 216.14 'relative height' bmse001169 1 6 265.21 'relative height' bmse001169 1 7 118.43 'relative height' bmse001169 1 8 -22.99 'relative height' bmse001169 1 9 299.45 'relative height' bmse001169 1 10 -21.50 'relative height' bmse001169 1 11 605.63 'relative height' bmse001169 1 12 626.83 'relative height' bmse001169 1 13 -19.91 'relative height' bmse001169 1 14 647.04 'relative height' bmse001169 1 15 653.05 'relative height' bmse001169 1 16 717.51 'relative height' bmse001169 1 17 1000.74 'relative height' bmse001169 1 18 389.54 'relative height' bmse001169 1 19 566.20 'relative height' bmse001169 1 20 604.29 'relative height' bmse001169 1 21 369.12 'relative height' bmse001169 1 22 -23.46 'relative height' bmse001169 1 23 211.33 'relative height' bmse001169 1 24 508.49 'relative height' bmse001169 1 25 232.63 'relative height' bmse001169 1 26 544.59 'relative height' bmse001169 1 27 1338.42 'relative height' bmse001169 1 28 588.89 'relative height' bmse001169 1 29 913.45 'relative height' bmse001169 1 30 237.51 'relative height' bmse001169 1 31 242.44 'relative height' bmse001169 1 32 546.93 'relative height' bmse001169 1 33 682.98 'relative height' bmse001169 1 34 642.14 'relative height' bmse001169 1 35 715.19 'relative height' bmse001169 1 36 742.18 'relative height' bmse001169 1 37 914.27 'relative height' bmse001169 1 38 1097.89 'relative height' bmse001169 1 39 786.52 'relative height' bmse001169 1 40 419.15 'relative height' bmse001169 1 41 -20.73 'relative height' bmse001169 1 42 97.42 'relative height' bmse001169 1 43 122.88 'relative height' bmse001169 1 44 307.18 'relative height' bmse001169 1 45 389.54 'relative height' bmse001169 1 46 385.89 'relative height' bmse001169 1 47 387.25 'relative height' bmse001169 1 48 323.68 'relative height' bmse001169 1 49 470.28 'relative height' bmse001169 1 50 308.61 'relative height' bmse001169 1 51 160.86 'relative height' bmse001169 1 52 207.75 'relative height' bmse001169 1 53 108.16 'relative height' bmse001169 1 54 -23.81 'relative height' bmse001169 1 55 273.78 'relative height' bmse001169 1 56 297.74 'relative height' bmse001169 1 57 368.65 'relative height' bmse001169 1 58 462.34 'relative height' bmse001169 1 59 662.20 'relative height' bmse001169 1 60 558.82 'relative height' bmse001169 1 61 541.89 'relative height' bmse001169 1 62 568.90 'relative height' bmse001169 1 63 501.73 'relative height' bmse001169 1 64 445.78 'relative height' bmse001169 1 65 280.78 'relative height' bmse001169 1 66 234.00 'relative height' bmse001169 1 67 258.67 'relative height' bmse001169 1 68 294.90 'relative height' bmse001169 1 69 148.24 'relative height' bmse001169 1 70 157.32 'relative height' bmse001169 1 71 601.38 'relative height' bmse001169 1 72 430.06 'relative height' bmse001169 1 73 492.21 'relative height' bmse001169 1 74 78.96 'relative height' bmse001169 1 75 -22.48 'relative height' bmse001169 1 76 641.66 'relative height' bmse001169 1 77 549.43 'relative height' bmse001169 1 78 -18.27 'relative height' bmse001169 1 79 95.63 'relative height' bmse001169 1 80 105.54 'relative height' bmse001169 1 81 303.98 'relative height' bmse001169 1 82 5328.36 'relative height' bmse001169 1 83 -17.32 'relative height' bmse001169 1 84 271.83 'relative height' bmse001169 1 85 265.25 'relative height' bmse001169 1 86 466.21 'relative height' bmse001169 1 87 436.02 'relative height' bmse001169 1 88 205.69 'relative height' bmse001169 1 89 177.39 'relative height' bmse001169 1 90 -31.42 'relative height' bmse001169 1 91 4333.11 'relative height' bmse001169 1 92 -20.40 'relative height' bmse001169 1 93 204.03 'relative height' bmse001169 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 4.5055 bmse001169 1 2 1 3.6562 bmse001169 1 3 1 3.5904 bmse001169 1 4 1 3.5406 bmse001169 1 5 1 3.5284 bmse001169 1 6 1 3.5193 bmse001169 1 7 1 3.4977 bmse001169 1 8 1 3.4469 bmse001169 1 9 1 2.9143 bmse001169 1 10 1 2.7368 bmse001169 1 11 1 2.6553 bmse001169 1 12 1 2.6329 bmse001169 1 13 1 2.5932 bmse001169 1 14 1 2.5383 bmse001169 1 15 1 2.5265 bmse001169 1 16 1 2.5204 bmse001169 1 17 1 2.5138 bmse001169 1 18 1 2.4991 bmse001169 1 19 1 2.4920 bmse001169 1 20 1 2.4862 bmse001169 1 21 1 2.4692 bmse001169 1 22 1 2.4342 bmse001169 1 23 1 2.2462 bmse001169 1 24 1 2.2279 bmse001169 1 25 1 2.2188 bmse001169 1 26 1 2.2083 bmse001169 1 27 1 2.1883 bmse001169 1 28 1 2.1716 bmse001169 1 29 1 2.1634 bmse001169 1 30 1 2.1225 bmse001169 1 31 1 2.1098 bmse001169 1 32 1 2.0915 bmse001169 1 33 1 2.0791 bmse001169 1 34 1 2.0746 bmse001169 1 35 1 2.0701 bmse001169 1 36 1 2.0667 bmse001169 1 37 1 2.0623 bmse001169 1 38 1 2.0579 bmse001169 1 39 1 2.0536 bmse001169 1 40 1 2.0493 bmse001169 1 41 1 2.0214 bmse001169 1 42 1 1.9977 bmse001169 1 43 1 1.9897 bmse001169 1 44 1 1.9746 bmse001169 1 45 1 1.9671 bmse001169 1 46 1 1.9519 bmse001169 1 47 1 1.9441 bmse001169 1 48 1 1.9394 bmse001169 1 49 1 1.9294 bmse001169 1 50 1 1.9206 bmse001169 1 51 1 1.9109 bmse001169 1 52 1 1.9018 bmse001169 1 53 1 1.8927 bmse001169 1 54 1 1.7717 bmse001169 1 55 1 1.7314 bmse001169 1 56 1 1.7261 bmse001169 1 57 1 1.7172 bmse001169 1 58 1 1.7051 bmse001169 1 59 1 1.6993 bmse001169 1 60 1 1.6925 bmse001169 1 61 1 1.6849 bmse001169 1 62 1 1.6744 bmse001169 1 63 1 1.6626 bmse001169 1 64 1 1.6585 bmse001169 1 65 1 1.6497 bmse001169 1 66 1 1.6365 bmse001169 1 67 1 1.5737 bmse001169 1 68 1 1.5490 bmse001169 1 69 1 1.5288 bmse001169 1 70 1 1.5206 bmse001169 1 71 1 1.4950 bmse001169 1 72 1 1.4774 bmse001169 1 73 1 1.4694 bmse001169 1 74 1 1.4426 bmse001169 1 75 1 1.3858 bmse001169 1 76 1 1.3264 bmse001169 1 77 1 1.2988 bmse001169 1 78 1 1.2606 bmse001169 1 79 1 1.2366 bmse001169 1 80 1 1.2303 bmse001169 1 81 1 1.2083 bmse001169 1 82 1 1.1610 bmse001169 1 83 1 1.0470 bmse001169 1 84 1 1.0073 bmse001169 1 85 1 1.0007 bmse001169 1 86 1 0.9789 bmse001169 1 87 1 0.9722 bmse001169 1 88 1 0.9504 bmse001169 1 89 1 0.9438 bmse001169 1 90 1 0.7954 bmse001169 1 91 1 0.7655 bmse001169 1 92 1 0.0298 bmse001169 1 93 1 -0.0005 bmse001169 1 stop_ save_ save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001169 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 248.61 ppm bmse001169 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 1 $software_topspin bmse001169 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001169 3 2 bmse001169 3 3 bmse001169 3 4 bmse001169 3 5 bmse001169 3 6 bmse001169 3 7 bmse001169 3 8 bmse001169 3 9 bmse001169 3 10 bmse001169 3 11 bmse001169 3 12 bmse001169 3 13 bmse001169 3 14 bmse001169 3 15 bmse001169 3 16 bmse001169 3 17 bmse001169 3 18 bmse001169 3 19 bmse001169 3 20 bmse001169 3 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 0.73 'relative height' bmse001169 3 2 0.86 'relative height' bmse001169 3 3 0.21 'relative height' bmse001169 3 4 0.39 'relative height' bmse001169 3 5 2.21 'relative height' bmse001169 3 6 1.90 'relative height' bmse001169 3 7 1.68 'relative height' bmse001169 3 8 2.15 'relative height' bmse001169 3 9 0.31 'relative height' bmse001169 3 10 0.49 'relative height' bmse001169 3 11 1.37 'relative height' bmse001169 3 12 2.15 'relative height' bmse001169 3 13 1.33 'relative height' bmse001169 3 14 0.86 'relative height' bmse001169 3 15 0.49 'relative height' bmse001169 3 16 1.93 'relative height' bmse001169 3 17 1.93 'relative height' bmse001169 3 18 2.00 'relative height' bmse001169 3 19 2.12 'relative height' bmse001169 3 20 2.24 'relative height' bmse001169 3 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 1 217.3752 bmse001169 3 2 1 209.9009 bmse001169 3 3 1 71.2966 bmse001169 3 4 1 71.1729 bmse001169 3 5 1 52.6351 bmse001169 3 6 1 51.1692 bmse001169 3 7 1 50.5643 bmse001169 3 8 1 43.9396 bmse001169 3 9 1 37.3223 bmse001169 3 10 1 37.2868 bmse001169 3 11 1 37.2151 bmse001169 3 12 1 36.3973 bmse001169 3 13 1 35.4671 bmse001169 3 14 1 35.0875 bmse001169 3 15 1 31.7409 bmse001169 3 16 1 27.2916 bmse001169 3 17 1 26.4802 bmse001169 3 18 1 23.6499 bmse001169 3 19 1 22.1170 bmse001169 3 20 1 14.8631 bmse001169 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 19 217.3752 1 16 1 1 1 BMET001169 C16 bmse001169 3 10 1 18 37.2868 1 15 1 1 1 BMET001169 C7 bmse001169 3 11 1 5 37.2151 1 2 1 1 1 BMET001169 C13 bmse001169 3 12 1 21 36.3973 1 18 1 1 1 BMET001169 C6 bmse001169 3 13 1 12 35.4671 1 9 1 1 1 BMET001169 C8 bmse001169 3 14 1 4 35.0875 1 1 1 1 1 BMET001169 C18 bmse001169 3 15 1 16 31.7409 1 13 1 1 1 BMET001169 C9 bmse001169 3 16 1 11 27.2916 1 8 1 1 1 BMET001169 C3 bmse001169 3 17 1 10 26.4802 1 7 1 1 1 BMET001169 C4 bmse001169 3 18 1 17 23.6499 1 14 1 1 1 BMET001169 C1 bmse001169 3 19 1 15 22.1170 1 12 1 1 1 BMET001169 C5 bmse001169 3 2 1 14 209.9009 1 11 1 1 1 BMET001169 C15 bmse001169 3 4 1 20 71.1729 1 17 1 1 1 BMET001169 C12 bmse001169 3 5 1 6 52.6351 1 3 1 1 1 BMET001169 C17 bmse001169 3 6 1 13 51.1692 1 10 1 1 1 BMET001169 C10 bmse001169 3 7 1 7 50.5643 1 4 1 1 1 BMET001169 C14 bmse001169 3 8 1 8 43.9396 1 5 1 1 1 BMET001169 C11 bmse001169 3 9 1 9 37.3223 1 6 1 1 1 BMET001169 C19 bmse001169 3 stop_ save_ save_spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Entry_ID bmse001169 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001169 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 1 $software_topspin bmse001169 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001169 4 2 bmse001169 4 3 bmse001169 4 4 bmse001169 4 5 bmse001169 4 6 bmse001169 4 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 1.20 'relative height' bmse001169 4 2 2.21 'relative height' bmse001169 4 3 14.52 'relative height' bmse001169 4 4 10.64 'relative height' bmse001169 4 5 11.26 'relative height' bmse001169 4 6 15.00 'relative height' bmse001169 4 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 71.2863 bmse001169 4 2 1 71.1618 bmse001169 4 3 1 52.6249 bmse001169 4 4 1 50.5577 bmse001169 4 5 1 43.9309 bmse001169 4 6 1 37.2036 bmse001169 4 stop_ save_ save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001169 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001169 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_topspin bmse001169 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001169 5 2 bmse001169 5 3 bmse001169 5 4 bmse001169 5 5 bmse001169 5 6 bmse001169 5 7 bmse001169 5 8 bmse001169 5 9 bmse001169 5 10 bmse001169 5 11 bmse001169 5 12 bmse001169 5 13 bmse001169 5 14 bmse001169 5 15 bmse001169 5 16 bmse001169 5 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 0.99 'relative height' bmse001169 5 2 1.91 'relative height' bmse001169 5 3 11.33 'relative height' bmse001169 5 4 -15.00 'relative height' bmse001169 5 5 8.06 'relative height' bmse001169 5 6 8.78 'relative height' bmse001169 5 7 -3.06 'relative height' bmse001169 5 8 12.33 'relative height' bmse001169 5 9 -13.11 'relative height' bmse001169 5 10 -12.27 'relative height' bmse001169 5 11 -2.94 'relative height' bmse001169 5 12 -11.08 'relative height' bmse001169 5 13 -11.57 'relative height' bmse001169 5 14 11.51 'relative height' bmse001169 5 15 -13.15 'relative height' bmse001169 5 16 12.62 'relative height' bmse001169 5 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 71.3114 bmse001169 5 2 1 71.1873 bmse001169 5 3 1 52.6515 bmse001169 5 4 1 51.1848 bmse001169 5 5 1 50.5838 bmse001169 5 6 1 43.9571 bmse001169 5 7 1 37.3021 bmse001169 5 8 1 37.2303 bmse001169 5 9 1 36.4138 bmse001169 5 10 1 35.4819 bmse001169 5 11 1 31.7564 bmse001169 5 12 1 27.3078 bmse001169 5 13 1 26.4987 bmse001169 5 14 1 23.6665 bmse001169 5 15 1 22.1342 bmse001169 5 16 1 14.8791 bmse001169 5 stop_ save_ save_spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001169 _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 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.64 ppm bmse001169 6 2 H 1 'Full H' 12.99 ppm bmse001169 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_topspin bmse001169 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001169 6 2 bmse001169 6 3 bmse001169 6 4 bmse001169 6 5 bmse001169 6 6 bmse001169 6 7 bmse001169 6 8 bmse001169 6 9 bmse001169 6 10 bmse001169 6 11 bmse001169 6 12 bmse001169 6 13 bmse001169 6 14 bmse001169 6 15 bmse001169 6 16 bmse001169 6 17 bmse001169 6 18 bmse001169 6 19 bmse001169 6 20 bmse001169 6 21 bmse001169 6 22 bmse001169 6 23 bmse001169 6 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 118604.99 'absolute height' bmse001169 6 2 177392.84 'absolute height' bmse001169 6 3 165377.61 'absolute height' bmse001169 6 4 179449.66 'absolute height' bmse001169 6 5 138370.45 'absolute height' bmse001169 6 6 120917.66 'absolute height' bmse001169 6 7 129784.89 'absolute height' bmse001169 6 8 88416.71 'absolute height' bmse001169 6 9 81341.93 'absolute height' bmse001169 6 10 97772.19 'absolute height' bmse001169 6 11 141772.98 'absolute height' bmse001169 6 12 111873.92 'absolute height' bmse001169 6 13 135014.91 'absolute height' bmse001169 6 14 94874.75 'absolute height' bmse001169 6 15 520310.13 'absolute height' bmse001169 6 16 488605.43 'absolute height' bmse001169 6 17 88408.84 'absolute height' bmse001169 6 18 98759.13 'absolute height' bmse001169 6 19 108183.97 'absolute height' bmse001169 6 20 124224.41 'absolute height' bmse001169 6 21 84259.31 'absolute height' bmse001169 6 22 131187.67 'absolute height' bmse001169 6 23 98228.65 'absolute height' bmse001169 6 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 71.1227 bmse001169 6 1 2 3.5192 bmse001169 6 2 1 52.5338 bmse001169 6 2 2 2.6491 bmse001169 6 3 1 51.1756 bmse001169 6 3 2 2.5277 bmse001169 6 4 1 50.8603 bmse001169 6 4 2 2.1842 bmse001169 6 5 1 43.8543 bmse001169 6 5 2 1.3146 bmse001169 6 6 1 35.4287 bmse001169 6 6 2 0.9827 bmse001169 6 7 1 35.4517 bmse001169 6 7 2 2.5089 bmse001169 6 8 1 36.5337 bmse001169 6 8 2 2.4958 bmse001169 6 9 1 36.4877 bmse001169 6 9 2 2.2030 bmse001169 6 10 1 37.2704 bmse001169 6 10 2 1.9589 bmse001169 6 11 1 37.3164 bmse001169 6 11 2 1.4806 bmse001169 6 12 1 37.3164 bmse001169 6 12 2 1.6693 bmse001169 6 13 1 31.7240 bmse001169 6 13 2 1.5658 bmse001169 6 14 1 31.7688 bmse001169 6 14 2 1.1946 bmse001169 6 15 1 23.6586 bmse001169 6 15 2 1.1637 bmse001169 6 16 1 14.9211 bmse001169 6 16 2 0.7771 bmse001169 6 17 1 22.0007 bmse001169 6 17 2 1.6779 bmse001169 6 18 1 22.0007 bmse001169 6 18 2 2.0993 bmse001169 6 19 1 27.3777 bmse001169 6 19 2 1.9331 bmse001169 6 20 1 27.3329 bmse001169 6 20 2 1.3184 bmse001169 6 21 1 26.3919 bmse001169 6 21 2 1.4846 bmse001169 6 22 1 26.3471 bmse001169 6 22 2 1.7166 bmse001169 6 23 1 29.9765 bmse001169 6 23 2 2.0607 bmse001169 6 stop_ save_