data_bmse001165 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001165 _Entry.Title ; 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol ; _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/BMSE001165 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. . . bmse001165 2 Lawrence Clos L. J. II bmse001165 3 Christopher Stancic C. . . bmse001165 4 Mark Anderson M. E. . bmse001165 5 John Markley J. L. . bmse001165 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 bmse001165 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 5 bmse001165 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 . . 2016-02-17 . original BMRB . bmse001165 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001165 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001165 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001165 _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. bmse001165 1 2 Tanya Barrett T. . bmse001165 1 3 Dennis Benson D. A. bmse001165 1 4 Stephen Bryant S. H. bmse001165 1 5 Kathi Canese K. . bmse001165 1 6 Vyacheslav Chetvenin V. . bmse001165 1 7 Deanna Church D. M. bmse001165 1 8 Michael DiCuccio M. . bmse001165 1 9 Ron Edgar R. . bmse001165 1 10 Scott Federhen S. . bmse001165 1 11 Lewis Geer L. Y. bmse001165 1 13 Yuri Kapustin Y. . bmse001165 1 14 Oleg Khovayko O. . bmse001165 1 15 David Landsman D. . bmse001165 1 16 David Lipman D. J. bmse001165 1 17 Thomas Madden T. L. bmse001165 1 18 Donna Maglott D. R. bmse001165 1 19 James Ostell J. . bmse001165 1 20 Vadim Miller V. . bmse001165 1 21 Kim Pruitt K. D. bmse001165 1 22 Gregory Schuler G. D. bmse001165 1 23 Edwin Sequeira E. . bmse001165 1 24 Steven Sherry S. T. bmse001165 1 25 Karl Sirotkin K. . bmse001165 1 26 Alexandre Souvorov A. . bmse001165 1 27 Grigory Starchenko G. . bmse001165 1 28 Roman Tatusov R. L. bmse001165 1 29 Tatiana Tatusova T. A. bmse001165 1 30 Lukas Wagner L. . bmse001165 1 31 Eugene Yaschenko E. . bmse001165 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001165 _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 bmse001165 2 2 M Jofre M. F. . bmse001165 2 3 James Ellinger J. J. . bmse001165 2 4 William Westler W. M. . bmse001165 2 5 John Markley J. L. . bmse001165 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001165 _Assembly.ID 1 _Assembly.Name 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol _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 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 1 $entity_1 yes native no no bmse001165 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 BMET001165 O28 O bmse001165 1 2 1 1 1 1 BMET001165 C27 C bmse001165 1 3 1 1 1 1 BMET001165 C24 C bmse001165 1 4 1 1 1 1 BMET001165 C22 C bmse001165 1 5 1 1 1 1 BMET001165 C25 C bmse001165 1 6 1 1 1 1 BMET001165 C26 C bmse001165 1 7 1 1 1 1 BMET001165 C23 C bmse001165 1 8 1 1 1 1 BMET001165 C16 C bmse001165 1 9 1 1 1 1 BMET001165 C20 C bmse001165 1 10 1 1 1 1 BMET001165 C14 C bmse001165 1 11 1 1 1 1 BMET001165 C12 C bmse001165 1 12 1 1 1 1 BMET001165 C10 C bmse001165 1 13 1 1 1 1 BMET001165 C11 C bmse001165 1 14 1 1 1 1 BMET001165 C9 C bmse001165 1 15 1 1 1 1 BMET001165 C15 C bmse001165 1 16 1 1 1 1 BMET001165 C5 C bmse001165 1 17 1 1 1 1 BMET001165 C19 C bmse001165 1 18 1 1 1 1 BMET001165 C17 C bmse001165 1 19 1 1 1 1 BMET001165 C4 C bmse001165 1 20 1 1 1 1 BMET001165 C13 C bmse001165 1 21 1 1 1 1 BMET001165 C21 C bmse001165 1 22 1 1 1 1 BMET001165 C8 C bmse001165 1 23 1 1 1 1 BMET001165 C3 C bmse001165 1 24 1 1 1 1 BMET001165 C6 C bmse001165 1 25 1 1 1 1 BMET001165 C7 C bmse001165 1 26 1 1 1 1 BMET001165 C18 C bmse001165 1 27 1 1 1 1 BMET001165 C1 C bmse001165 1 28 1 1 1 1 BMET001165 C2 C bmse001165 1 29 1 1 1 1 BMET001165 H76 H bmse001165 1 30 1 1 1 1 BMET001165 H74 H bmse001165 1 31 1 1 1 1 BMET001165 H72 H bmse001165 1 32 1 1 1 1 BMET001165 H75 H bmse001165 1 33 1 1 1 1 BMET001165 H73 H bmse001165 1 34 1 1 1 1 BMET001165 H64 H bmse001165 1 35 1 1 1 1 BMET001165 H65 H bmse001165 1 36 1 1 1 1 BMET001165 H70 H bmse001165 1 37 1 1 1 1 BMET001165 H60 H bmse001165 1 38 1 1 1 1 BMET001165 H61 H bmse001165 1 39 1 1 1 1 BMET001165 H56 H bmse001165 1 40 1 1 1 1 BMET001165 H57 H bmse001165 1 41 1 1 1 1 BMET001165 H52 H bmse001165 1 42 1 1 1 1 BMET001165 H53 H bmse001165 1 43 1 1 1 1 BMET001165 H54 H bmse001165 1 44 1 1 1 1 BMET001165 H55 H bmse001165 1 45 1 1 1 1 BMET001165 H50 H bmse001165 1 46 1 1 1 1 BMET001165 H51 H bmse001165 1 47 1 1 1 1 BMET001165 H62 H bmse001165 1 48 1 1 1 1 BMET001165 H63 H bmse001165 1 49 1 1 1 1 BMET001165 H41 H bmse001165 1 50 1 1 1 1 BMET001165 H43 H bmse001165 1 51 1 1 1 1 BMET001165 H42 H bmse001165 1 52 1 1 1 1 BMET001165 H69 H bmse001165 1 53 1 1 1 1 BMET001165 H66 H bmse001165 1 54 1 1 1 1 BMET001165 H67 H bmse001165 1 55 1 1 1 1 BMET001165 H39 H bmse001165 1 56 1 1 1 1 BMET001165 H40 H bmse001165 1 57 1 1 1 1 BMET001165 H38 H bmse001165 1 58 1 1 1 1 BMET001165 H58 H bmse001165 1 59 1 1 1 1 BMET001165 H59 H bmse001165 1 60 1 1 1 1 BMET001165 H71 H bmse001165 1 61 1 1 1 1 BMET001165 H48 H bmse001165 1 62 1 1 1 1 BMET001165 H49 H bmse001165 1 63 1 1 1 1 BMET001165 H35 H bmse001165 1 64 1 1 1 1 BMET001165 H37 H bmse001165 1 65 1 1 1 1 BMET001165 H36 H bmse001165 1 66 1 1 1 1 BMET001165 H44 H bmse001165 1 67 1 1 1 1 BMET001165 H45 H bmse001165 1 68 1 1 1 1 BMET001165 H46 H bmse001165 1 69 1 1 1 1 BMET001165 H47 H bmse001165 1 70 1 1 1 1 BMET001165 H68 H bmse001165 1 71 1 1 1 1 BMET001165 H31 H bmse001165 1 72 1 1 1 1 BMET001165 H29 H bmse001165 1 73 1 1 1 1 BMET001165 H30 H bmse001165 1 74 1 1 1 1 BMET001165 H32 H bmse001165 1 75 1 1 1 1 BMET001165 H33 H bmse001165 1 76 1 1 1 1 BMET001165 H34 H bmse001165 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001165 _Entity.ID 1 _Entity.Name 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol _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 BMET001165 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 388.669420000001 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 BMET001165 $chem_comp_1 bmse001165 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 bmse001165 _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 bmse001165 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 bmse001165 _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' bmse001165 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 bmse001165 _Chem_comp.ID BMET001165 _Chem_comp.Provenance BMRB _Chem_comp.Name 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001165 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 76 _Chem_comp.Number_atoms_nh 28 _Chem_comp.InChI_code InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21+,22+,23+,24-,25-,26+,27+/m0/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C27H48O _Chem_comp.Formula_weight 388.669420000001 _Chem_comp.Formula_mono_iso_wt_nat 388.370516156001 _Chem_comp.Formula_mono_iso_wt_13C 415.461096782002 _Chem_comp.Formula_mono_iso_wt_15N 388.370516156001 _Chem_comp.Formula_mono_iso_wt_13C_15N 415.461096782002 _Chem_comp.Image_file_name bmse001165.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001165.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 5-alpha-Cholestan-3-beta-ol name bmse001165 BMET001165 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 CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001165 BMET001165 CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001165 BMET001165 CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C SMILES_CANONICAL RDKit 2015.09.2 bmse001165 BMET001165 CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C SMILES_ISOMERIC RDKit 2015.09.2 bmse001165 BMET001165 CC(CCCC(C1CCC2C1(C)CCC1C2CCC2C1(C)CCC(C2)O)C)C SMILES OpenBabel 2.3.2 bmse001165 BMET001165 CC(CCCC(C1CCC2C1(C)CCC1C2CCC2C1(C)CCC(C2)O)C)C SMILES_CANONICAL OpenBabel 2.3.2 bmse001165 BMET001165 InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3 INCHI OpenBabel 2.3.2 bmse001165 BMET001165 InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3 INCHI PUBCHEM_IUPAC na bmse001165 BMET001165 InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3 INCHI RDKit 2015.09.2 bmse001165 BMET001165 OC1CC2C(C)(C3C(C4C(C)(C(C(CCCC(C)C)C)CC4)CC3)CC2)CC1 SMILES RDKit 2015.09.2 bmse001165 BMET001165 QYIXCDOBOSTCEI-UHFFFAOYSA-N INCHI_KEY OpenBabel 2.3.2 bmse001165 BMET001165 QYIXCDOBOSTCEI-UHFFFAOYSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001165 BMET001165 QYIXCDOBOSTCEI-UHFFFAOYSA-N INCHI_KEY RDKit 2015.09.2 bmse001165 BMET001165 InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21+,22+,23+,24-,25-,26+,27+/m0/s1 INCHI ALATIS 1.0 bmse001165 BMET001165 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 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol PUBCHEM_IUPAC_CAS_NAME na na bmse001165 BMET001165 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol PUBCHEM_IUPAC_NAME na na bmse001165 BMET001165 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001165 BMET001165 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001165 BMET001165 17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001165 BMET001165 17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001165 BMET001165 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 O28 O N 0 no 2.5357 -3.6598 1 bmse001165 BMET001165 C27 C N 0 no 7.9288 -0.6074 2 bmse001165 BMET001165 C24 C N 0 no 7.9288 -1.6074 3 bmse001165 BMET001165 C22 C N 0 no 7.0628 -2.1074 4 bmse001165 BMET001165 C25 C N 0 no 6.1968 -1.6074 5 bmse001165 BMET001165 C26 C N 0 no 5.2868 -2.1143 6 bmse001165 BMET001165 C23 C N 0 no 8.875 -0.3027 7 bmse001165 BMET001165 C16 C N 0 no 7.0628 -0.1074 8 bmse001165 BMET001165 C20 C N 0 no 5.2787 -3.1559 9 bmse001165 BMET001165 C14 C N 0 no 6.1968 -0.6074 10 bmse001165 BMET001165 C12 C N 0 no 8.875 -1.9122 11 bmse001165 BMET001165 C10 C N 0 no 7.0789 -3.1489 12 bmse001165 BMET001165 C11 C N 0 no 9.4586 -1.1074 13 bmse001165 BMET001165 C9 C N 0 no 6.1808 -3.6767 14 bmse001165 BMET001165 C15 C N 0 no 4.3599 -1.5502 15 bmse001165 BMET001165 C5 C N 0 no 7.9288 0.3926 16 bmse001165 BMET001165 C19 C N 0 no 9.1857 0.6478 17 bmse001165 BMET001165 C17 C N 0 no 4.3433 -3.7056 18 bmse001165 BMET001165 C4 C N 0 no 5.2945 -1.1143 19 bmse001165 BMET001165 C13 C N 0 no 3.412 -2.0781 20 bmse001165 BMET001165 C21 C N 0 no 3.4037 -3.1631 21 bmse001165 BMET001165 C8 C N 0 no 10.1642 0.854 22 bmse001165 BMET001165 C3 C N 0 no 8.5179 1.3921 23 bmse001165 BMET001165 C6 C N 0 no 10.4749 1.8046 24 bmse001165 BMET001165 C7 C N 0 no 11.4534 2.0108 25 bmse001165 BMET001165 C18 C N 0 no 11.764 2.9613 26 bmse001165 BMET001165 C1 C N 0 no 12.7425 3.1675 27 bmse001165 BMET001165 C2 C N 0 no 11.0962 3.7056 28 bmse001165 BMET001165 H76 H N 0 no 8.0188 -2.4527 29 bmse001165 BMET001165 H74 H N 0 no 7.8022 -2.5267 30 bmse001165 BMET001165 H72 H N 0 no 6.9329 -1.1824 31 bmse001165 BMET001165 H75 H N 0 no 9.7148 -0.1708 32 bmse001165 BMET001165 H73 H N 0 no 7.4613 0.3675 33 bmse001165 BMET001165 H64 H N 0 no 6.6643 0.3675 34 bmse001165 BMET001165 H65 H N 0 no 5.282 -4.0059 35 bmse001165 BMET001165 H70 H N 0 no 5.9847 -0.0248 36 bmse001165 BMET001165 H60 H N 0 no 5.5862 -0.7151 37 bmse001165 BMET001165 H61 H N 0 no 8.624 -2.4791 38 bmse001165 BMET001165 H56 H N 0 no 9.4124 -2.2214 39 bmse001165 BMET001165 H57 H N 0 no 7.2969 -3.7293 40 bmse001165 BMET001165 H52 H N 0 no 7.688 -3.0334 41 bmse001165 BMET001165 H53 H N 0 no 9.9195 -1.5222 42 bmse001165 BMET001165 H54 H N 0 no 9.9195 -0.6927 43 bmse001165 BMET001165 H55 H N 0 no 5.7835 -4.1527 44 bmse001165 BMET001165 H50 H N 0 no 6.5818 -4.1496 45 bmse001165 BMET001165 H51 H N 0 no 4.7681 -1.0835 46 bmse001165 BMET001165 H62 H N 0 no 3.97 -1.0682 47 bmse001165 BMET001165 H63 H N 0 no 8.5488 0.3926 48 bmse001165 BMET001165 H41 H N 0 no 7.9288 1.0126 49 bmse001165 BMET001165 H43 H N 0 no 7.3088 0.3926 50 bmse001165 BMET001165 H42 H N 0 no 9.4498 1.4558 51 bmse001165 BMET001165 H69 H N 0 no 3.946 -4.1816 52 bmse001165 BMET001165 H66 H N 0 no 4.7443 -4.1785 53 bmse001165 BMET001165 H67 H N 0 no 5.9145 -1.1191 54 bmse001165 BMET001165 H39 H N 0 no 5.2993 -0.4943 55 bmse001165 BMET001165 H40 H N 0 no 4.6745 -1.1095 56 bmse001165 BMET001165 H38 H N 0 no 3.2075 -1.4929 57 bmse001165 BMET001165 H58 H N 0 no 2.8004 -2.1795 58 bmse001165 BMET001165 H59 H N 0 no 3.402 -4.0131 59 bmse001165 BMET001165 H71 H N 0 no 10.1848 0.2344 60 bmse001165 BMET001165 H48 H N 0 no 10.778 0.7667 61 bmse001165 BMET001165 H49 H N 0 no 8.9793 1.8062 62 bmse001165 BMET001165 H35 H N 0 no 8.1038 1.8536 63 bmse001165 BMET001165 H37 H N 0 no 8.0564 0.9781 64 bmse001165 BMET001165 H36 H N 0 no 10.4543 2.4242 65 bmse001165 BMET001165 H44 H N 0 no 9.8611 1.8919 66 bmse001165 BMET001165 H45 H N 0 no 2.0 -3.3477 67 bmse001165 BMET001165 H46 H N 0 no 11.4739 1.3911 68 bmse001165 BMET001165 H47 H N 0 no 12.0672 1.9234 69 bmse001165 BMET001165 H68 H N 0 no 12.1781 2.4998 70 bmse001165 BMET001165 H31 H N 0 no 12.8704 2.5608 71 bmse001165 BMET001165 H29 H N 0 no 13.3492 3.2954 72 bmse001165 BMET001165 H30 H N 0 no 11.5577 4.1197 73 bmse001165 BMET001165 H32 H N 0 no 12.6147 3.7742 74 bmse001165 BMET001165 H33 H N 0 no 10.6821 4.1671 75 bmse001165 BMET001165 H34 H N 0 no 10.6347 3.2915 76 bmse001165 BMET001165 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 covalent SING O28 C21 no N 1 bmse001165 BMET001165 2 covalent SING O28 H45 no N 2 bmse001165 BMET001165 3 covalent SING C27 C24 no N 3 bmse001165 BMET001165 4 covalent SING C27 C23 no N 4 bmse001165 BMET001165 5 covalent SING C27 C16 no N 5 bmse001165 BMET001165 6 covalent SING C27 C5 no N 6 bmse001165 BMET001165 7 covalent SING C24 C22 no N 7 bmse001165 BMET001165 8 covalent SING C24 C12 no N 8 bmse001165 BMET001165 9 covalent SING C24 H76 no N 9 bmse001165 BMET001165 10 covalent SING C22 C25 no N 10 bmse001165 BMET001165 11 covalent SING C22 C10 no N 11 bmse001165 BMET001165 12 covalent SING C22 H74 no N 12 bmse001165 BMET001165 13 covalent SING C25 C26 no N 13 bmse001165 BMET001165 14 covalent SING C25 C14 no N 14 bmse001165 BMET001165 15 covalent SING C25 H72 no N 15 bmse001165 BMET001165 16 covalent SING C26 C20 no N 16 bmse001165 BMET001165 17 covalent SING C26 C15 no N 17 bmse001165 BMET001165 18 covalent SING C26 C4 no N 18 bmse001165 BMET001165 19 covalent SING C23 C11 no N 19 bmse001165 BMET001165 20 covalent SING C23 C19 no N 20 bmse001165 BMET001165 21 covalent SING C23 H75 no N 21 bmse001165 BMET001165 22 covalent SING C16 C14 no N 22 bmse001165 BMET001165 23 covalent SING C16 H73 no N 23 bmse001165 BMET001165 24 covalent SING C16 H64 no N 24 bmse001165 BMET001165 25 covalent SING C20 C9 no N 25 bmse001165 BMET001165 26 covalent SING C20 C17 no N 26 bmse001165 BMET001165 27 covalent SING C20 H65 no N 27 bmse001165 BMET001165 28 covalent SING C14 H70 no N 28 bmse001165 BMET001165 29 covalent SING C14 H60 no N 29 bmse001165 BMET001165 30 covalent SING C12 C11 no N 30 bmse001165 BMET001165 31 covalent SING C12 H61 no N 31 bmse001165 BMET001165 32 covalent SING C12 H56 no N 32 bmse001165 BMET001165 33 covalent SING C10 C9 no N 33 bmse001165 BMET001165 34 covalent SING C10 H57 no N 34 bmse001165 BMET001165 35 covalent SING C10 H52 no N 35 bmse001165 BMET001165 36 covalent SING C11 H53 no N 36 bmse001165 BMET001165 37 covalent SING C11 H54 no N 37 bmse001165 BMET001165 38 covalent SING C9 H55 no N 38 bmse001165 BMET001165 39 covalent SING C9 H50 no N 39 bmse001165 BMET001165 40 covalent SING C15 C13 no N 40 bmse001165 BMET001165 41 covalent SING C15 H51 no N 41 bmse001165 BMET001165 42 covalent SING C15 H62 no N 42 bmse001165 BMET001165 43 covalent SING C5 H63 no N 43 bmse001165 BMET001165 44 covalent SING C5 H41 no N 44 bmse001165 BMET001165 45 covalent SING C5 H43 no N 45 bmse001165 BMET001165 46 covalent SING C19 C8 no N 46 bmse001165 BMET001165 47 covalent SING C19 C3 no N 47 bmse001165 BMET001165 48 covalent SING C19 H42 no N 48 bmse001165 BMET001165 49 covalent SING C17 C21 no N 49 bmse001165 BMET001165 50 covalent SING C17 H69 no N 50 bmse001165 BMET001165 51 covalent SING C17 H66 no N 51 bmse001165 BMET001165 52 covalent SING C4 H67 no N 52 bmse001165 BMET001165 53 covalent SING C4 H39 no N 53 bmse001165 BMET001165 54 covalent SING C4 H40 no N 54 bmse001165 BMET001165 55 covalent SING C13 C21 no N 55 bmse001165 BMET001165 56 covalent SING C13 H38 no N 56 bmse001165 BMET001165 57 covalent SING C13 H58 no N 57 bmse001165 BMET001165 58 covalent SING C21 H59 no N 58 bmse001165 BMET001165 59 covalent SING C8 C6 no N 59 bmse001165 BMET001165 60 covalent SING C8 H71 no N 60 bmse001165 BMET001165 61 covalent SING C8 H48 no N 61 bmse001165 BMET001165 62 covalent SING C3 H49 no N 62 bmse001165 BMET001165 63 covalent SING C3 H35 no N 63 bmse001165 BMET001165 64 covalent SING C3 H37 no N 64 bmse001165 BMET001165 65 covalent SING C6 C7 no N 65 bmse001165 BMET001165 66 covalent SING C6 H36 no N 66 bmse001165 BMET001165 67 covalent SING C6 H44 no N 67 bmse001165 BMET001165 68 covalent SING C7 C18 no N 68 bmse001165 BMET001165 69 covalent SING C7 H46 no N 69 bmse001165 BMET001165 70 covalent SING C7 H47 no N 70 bmse001165 BMET001165 71 covalent SING C18 C1 no N 71 bmse001165 BMET001165 72 covalent SING C18 C2 no N 72 bmse001165 BMET001165 73 covalent SING C18 H68 no N 73 bmse001165 BMET001165 74 covalent SING C1 H31 no N 74 bmse001165 BMET001165 75 covalent SING C1 H29 no N 75 bmse001165 BMET001165 76 covalent SING C1 H32 no N 76 bmse001165 BMET001165 77 covalent SING C2 H30 no N 77 bmse001165 BMET001165 78 covalent SING C2 H33 no N 78 bmse001165 BMET001165 79 covalent SING C2 H34 no N 79 bmse001165 BMET001165 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_10733 . bmse001165 BMET001165 yes PubChem 3240 cid bmse001165 BMET001165 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 bmse001165 BMET001165 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001165 _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 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 5-alpha-Cholestan-3-beta-ol 'D6128 Sigma' bmse001165 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001165 1 3 TMS . . . . . reference 0.05 % . . . bmse001165 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 bmse001165 _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 bmse001165 1 temperature 298 0.1 K bmse001165 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001165 _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 bmse001165 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001165 1 'data analysis' bmse001165 1 'peak picking' bmse001165 1 processing bmse001165 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001165 _Software.ID 2 _Software.Name NMRbot _Software.Version 20131115 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001165 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001165 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001165 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 bmse001165 _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 bmse001165 _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 bmse001165 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001165 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001165 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001165 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001165 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001165 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001165 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001165 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001165 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001165 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' bmse001165 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001165 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001165 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001165 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001165 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001165 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001165 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001165 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001165 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001165 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001165 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001165 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001165 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001165 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001165 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001165 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001165 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001165 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001165 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001165 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001165 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001165 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001165 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001165 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 bmse001165 _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' 16.0307 ppm bmse001165 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 bmse001165 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001165 1 2 bmse001165 1 3 bmse001165 1 4 bmse001165 1 5 bmse001165 1 6 bmse001165 1 7 bmse001165 1 8 bmse001165 1 9 bmse001165 1 10 bmse001165 1 11 bmse001165 1 12 bmse001165 1 13 bmse001165 1 14 bmse001165 1 15 bmse001165 1 16 bmse001165 1 17 bmse001165 1 18 bmse001165 1 19 bmse001165 1 20 bmse001165 1 21 bmse001165 1 22 bmse001165 1 23 bmse001165 1 24 bmse001165 1 25 bmse001165 1 26 bmse001165 1 27 bmse001165 1 28 bmse001165 1 29 bmse001165 1 30 bmse001165 1 31 bmse001165 1 32 bmse001165 1 33 bmse001165 1 34 bmse001165 1 35 bmse001165 1 36 bmse001165 1 37 bmse001165 1 38 bmse001165 1 39 bmse001165 1 40 bmse001165 1 41 bmse001165 1 42 bmse001165 1 43 bmse001165 1 44 bmse001165 1 45 bmse001165 1 46 bmse001165 1 47 bmse001165 1 48 bmse001165 1 49 bmse001165 1 50 bmse001165 1 51 bmse001165 1 52 bmse001165 1 53 bmse001165 1 54 bmse001165 1 55 bmse001165 1 56 bmse001165 1 57 bmse001165 1 58 bmse001165 1 59 bmse001165 1 60 bmse001165 1 61 bmse001165 1 62 bmse001165 1 63 bmse001165 1 64 bmse001165 1 65 bmse001165 1 66 bmse001165 1 67 bmse001165 1 68 bmse001165 1 69 bmse001165 1 70 bmse001165 1 71 bmse001165 1 72 bmse001165 1 73 bmse001165 1 74 bmse001165 1 75 bmse001165 1 76 bmse001165 1 77 bmse001165 1 78 bmse001165 1 79 bmse001165 1 80 bmse001165 1 81 bmse001165 1 82 bmse001165 1 83 bmse001165 1 84 bmse001165 1 85 bmse001165 1 86 bmse001165 1 87 bmse001165 1 88 bmse001165 1 89 bmse001165 1 90 bmse001165 1 91 bmse001165 1 92 bmse001165 1 93 bmse001165 1 94 bmse001165 1 95 bmse001165 1 96 bmse001165 1 97 bmse001165 1 98 bmse001165 1 99 bmse001165 1 100 bmse001165 1 101 bmse001165 1 102 bmse001165 1 103 bmse001165 1 104 bmse001165 1 105 bmse001165 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 37.81 'relative height' bmse001165 1 2 194.02 'relative height' bmse001165 1 3 195.71 'relative height' bmse001165 1 4 215.29 'relative height' bmse001165 1 5 679.10 'relative height' bmse001165 1 6 602.13 'relative height' bmse001165 1 7 250.11 'relative height' bmse001165 1 8 455.31 'relative height' bmse001165 1 9 472.09 'relative height' bmse001165 1 10 309.44 'relative height' bmse001165 1 11 80.12 'relative height' bmse001165 1 12 137.22 'relative height' bmse001165 1 13 102.71 'relative height' bmse001165 1 14 180.88 'relative height' bmse001165 1 15 318.58 'relative height' bmse001165 1 16 195.84 'relative height' bmse001165 1 17 126.14 'relative height' bmse001165 1 18 207.98 'relative height' bmse001165 1 19 136.79 'relative height' bmse001165 1 20 110.96 'relative height' bmse001165 1 21 135.13 'relative height' bmse001165 1 22 173.15 'relative height' bmse001165 1 23 224.48 'relative height' bmse001165 1 24 207.99 'relative height' bmse001165 1 25 259.91 'relative height' bmse001165 1 26 188.78 'relative height' bmse001165 1 27 157.26 'relative height' bmse001165 1 28 161.58 'relative height' bmse001165 1 29 49.94 'relative height' bmse001165 1 30 247.97 'relative height' bmse001165 1 31 217.24 'relative height' bmse001165 1 32 74.64 'relative height' bmse001165 1 33 368.18 'relative height' bmse001165 1 34 300.86 'relative height' bmse001165 1 35 388.25 'relative height' bmse001165 1 36 335.94 'relative height' bmse001165 1 37 291.05 'relative height' bmse001165 1 38 539.09 'relative height' bmse001165 1 39 454.95 'relative height' bmse001165 1 40 420.29 'relative height' bmse001165 1 41 633.39 'relative height' bmse001165 1 42 558.47 'relative height' bmse001165 1 43 647.37 'relative height' bmse001165 1 44 733.64 'relative height' bmse001165 1 45 637.75 'relative height' bmse001165 1 46 340.30 'relative height' bmse001165 1 47 186.70 'relative height' bmse001165 1 48 240.32 'relative height' bmse001165 1 49 190.31 'relative height' bmse001165 1 50 270.37 'relative height' bmse001165 1 51 302.99 'relative height' bmse001165 1 52 919.50 'relative height' bmse001165 1 53 917.48 'relative height' bmse001165 1 54 615.99 'relative height' bmse001165 1 55 602.63 'relative height' bmse001165 1 56 819.31 'relative height' bmse001165 1 57 1036.94 'relative height' bmse001165 1 58 670.07 'relative height' bmse001165 1 59 1091.63 'relative height' bmse001165 1 60 1279.39 'relative height' bmse001165 1 61 989.55 'relative height' bmse001165 1 62 819.42 'relative height' bmse001165 1 63 460.59 'relative height' bmse001165 1 64 451.08 'relative height' bmse001165 1 65 561.44 'relative height' bmse001165 1 66 394.41 'relative height' bmse001165 1 67 447.92 'relative height' bmse001165 1 68 404.81 'relative height' bmse001165 1 69 316.91 'relative height' bmse001165 1 70 199.74 'relative height' bmse001165 1 71 370.76 'relative height' bmse001165 1 72 556.54 'relative height' bmse001165 1 73 384.89 'relative height' bmse001165 1 74 810.49 'relative height' bmse001165 1 75 758.92 'relative height' bmse001165 1 76 745.69 'relative height' bmse001165 1 77 638.99 'relative height' bmse001165 1 78 885.17 'relative height' bmse001165 1 79 692.17 'relative height' bmse001165 1 80 375.30 'relative height' bmse001165 1 81 672.76 'relative height' bmse001165 1 82 869.32 'relative height' bmse001165 1 83 625.74 'relative height' bmse001165 1 84 563.29 'relative height' bmse001165 1 85 424.07 'relative height' bmse001165 1 86 456.60 'relative height' bmse001165 1 87 309.89 'relative height' bmse001165 1 88 6556.62 'relative height' bmse001165 1 89 714.65 'relative height' bmse001165 1 90 3025.00 'relative height' bmse001165 1 91 2903.27 'relative height' bmse001165 1 92 227.92 'relative height' bmse001165 1 93 4220.62 'relative height' bmse001165 1 94 4281.08 'relative height' bmse001165 1 95 4118.04 'relative height' bmse001165 1 96 4052.61 'relative height' bmse001165 1 97 118.48 'relative height' bmse001165 1 98 452.30 'relative height' bmse001165 1 99 43.04 'relative height' bmse001165 1 100 41.24 'relative height' bmse001165 1 101 51.77 'relative height' bmse001165 1 102 5759.47 'relative height' bmse001165 1 103 652.41 'relative height' bmse001165 1 104 29.75 'relative height' bmse001165 1 105 1.23 'relative height' bmse001165 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 3.6447 bmse001165 1 2 1 2.0358 bmse001165 1 3 1 2.0298 bmse001165 1 4 1 2.0157 bmse001165 1 5 1 2.0087 bmse001165 1 6 1 2.0026 bmse001165 1 7 1 1.9909 bmse001165 1 8 1 1.9842 bmse001165 1 9 1 1.9796 bmse001165 1 10 1 1.9741 bmse001165 1 11 1 1.9481 bmse001165 1 12 1 1.9395 bmse001165 1 13 1 1.9306 bmse001165 1 14 1 1.9207 bmse001165 1 15 1 1.9115 bmse001165 1 16 1 1.9025 bmse001165 1 17 1 1.8932 bmse001165 1 18 1 1.8838 bmse001165 1 19 1 1.8746 bmse001165 1 20 1 1.8693 bmse001165 1 21 1 1.8576 bmse001165 1 22 1 1.8502 bmse001165 1 23 1 1.8391 bmse001165 1 24 1 1.8312 bmse001165 1 25 1 1.8233 bmse001165 1 26 1 1.8125 bmse001165 1 27 1 1.8047 bmse001165 1 28 1 1.7934 bmse001165 1 29 1 1.7703 bmse001165 1 30 1 1.7389 bmse001165 1 31 1 1.7112 bmse001165 1 32 1 1.6818 bmse001165 1 33 1 1.6246 bmse001165 1 34 1 1.6031 bmse001165 1 35 1 1.5972 bmse001165 1 36 1 1.5896 bmse001165 1 37 1 1.5822 bmse001165 1 38 1 1.5690 bmse001165 1 39 1 1.5624 bmse001165 1 40 1 1.5594 bmse001165 1 41 1 1.5456 bmse001165 1 42 1 1.5327 bmse001165 1 43 1 1.5192 bmse001165 1 44 1 1.5119 bmse001165 1 45 1 1.5065 bmse001165 1 46 1 1.5012 bmse001165 1 47 1 1.4853 bmse001165 1 48 1 1.4791 bmse001165 1 49 1 1.4733 bmse001165 1 50 1 1.4437 bmse001165 1 51 1 1.4388 bmse001165 1 52 1 1.4174 bmse001165 1 53 1 1.4111 bmse001165 1 54 1 1.4036 bmse001165 1 55 1 1.3974 bmse001165 1 56 1 1.3905 bmse001165 1 57 1 1.3827 bmse001165 1 58 1 1.3720 bmse001165 1 59 1 1.3611 bmse001165 1 60 1 1.3567 bmse001165 1 61 1 1.3375 bmse001165 1 62 1 1.3280 bmse001165 1 63 1 1.3117 bmse001165 1 64 1 1.2865 bmse001165 1 65 1 1.2788 bmse001165 1 66 1 1.2717 bmse001165 1 67 1 1.2620 bmse001165 1 68 1 1.2551 bmse001165 1 69 1 1.2382 bmse001165 1 70 1 1.2220 bmse001165 1 71 1 1.1900 bmse001165 1 72 1 1.1851 bmse001165 1 73 1 1.1756 bmse001165 1 74 1 1.1596 bmse001165 1 75 1 1.1526 bmse001165 1 76 1 1.1490 bmse001165 1 77 1 1.1345 bmse001165 1 78 1 1.1271 bmse001165 1 79 1 1.1082 bmse001165 1 80 1 1.1012 bmse001165 1 81 1 1.0889 bmse001165 1 82 1 1.0664 bmse001165 1 83 1 1.0566 bmse001165 1 84 1 1.0445 bmse001165 1 85 1 1.0320 bmse001165 1 86 1 1.0086 bmse001165 1 87 1 0.9899 bmse001165 1 88 1 0.9787 bmse001165 1 89 1 0.9370 bmse001165 1 90 1 0.9237 bmse001165 1 91 1 0.9106 bmse001165 1 92 1 0.8995 bmse001165 1 93 1 0.8902 bmse001165 1 94 1 0.8856 bmse001165 1 95 1 0.8769 bmse001165 1 96 1 0.8724 bmse001165 1 97 1 0.8526 bmse001165 1 98 1 0.7938 bmse001165 1 99 1 0.7597 bmse001165 1 100 1 0.7510 bmse001165 1 101 1 0.6991 bmse001165 1 102 1 0.6658 bmse001165 1 103 1 0.6578 bmse001165 1 104 1 0.5399 bmse001165 1 105 1 4.1072 bmse001165 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 bmse001165 _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' 236.7742 ppm bmse001165 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 bmse001165 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001165 3 2 bmse001165 3 3 bmse001165 3 4 bmse001165 3 5 bmse001165 3 6 bmse001165 3 7 bmse001165 3 8 bmse001165 3 9 bmse001165 3 10 bmse001165 3 11 bmse001165 3 12 bmse001165 3 13 bmse001165 3 14 bmse001165 3 15 bmse001165 3 16 bmse001165 3 17 bmse001165 3 18 bmse001165 3 19 bmse001165 3 20 bmse001165 3 21 bmse001165 3 22 bmse001165 3 23 bmse001165 3 24 bmse001165 3 25 bmse001165 3 26 bmse001165 3 27 bmse001165 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 0.56 'relative height' bmse001165 3 2 2.48 'relative height' bmse001165 3 3 2.08 'relative height' bmse001165 3 4 1.33 'relative height' bmse001165 3 5 2.31 'relative height' bmse001165 3 6 2.37 'relative height' bmse001165 3 7 1.95 'relative height' bmse001165 3 8 2.07 'relative height' bmse001165 3 9 1.86 'relative height' bmse001165 3 10 2.49 'relative height' bmse001165 3 11 2.06 'relative height' bmse001165 3 12 2.70 'relative height' bmse001165 3 13 1.64 'relative height' bmse001165 3 14 1.30 'relative height' bmse001165 3 15 2.01 'relative height' bmse001165 3 16 2.28 'relative height' bmse001165 3 17 1.27 'relative height' bmse001165 3 18 1.84 'relative height' bmse001165 3 19 1.42 'relative height' bmse001165 3 20 1.65 'relative height' bmse001165 3 21 1.40 'relative height' bmse001165 3 22 1.62 'relative height' bmse001165 3 23 2.32 'relative height' bmse001165 3 24 2.58 'relative height' bmse001165 3 25 1.60 'relative height' bmse001165 3 26 1.71 'relative height' bmse001165 3 27 0.39 'relative height' bmse001165 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 67.2212 bmse001165 3 2 1 56.6496 bmse001165 3 3 1 56.3521 bmse001165 3 4 1 42.7113 bmse001165 3 5 1 40.2521 bmse001165 3 6 1 39.7251 bmse001165 3 7 1 39.4958 bmse001165 3 8 1 36.5807 bmse001165 3 9 1 36.1555 bmse001165 3 10 1 35.7933 bmse001165 3 11 1 35.6263 bmse001165 3 12 1 35.1287 bmse001165 3 13 1 33.5017 bmse001165 3 14 1 29.9181 bmse001165 3 15 1 28.3276 bmse001165 3 16 1 28.0160 bmse001165 3 17 1 27.8332 bmse001165 3 18 1 26.6516 bmse001165 3 19 1 26.2783 bmse001165 3 20 1 24.2227 bmse001165 3 21 1 23.9257 bmse001165 3 22 1 23.8143 bmse001165 3 23 1 22.8228 bmse001165 3 24 1 22.5626 bmse001165 3 25 1 21.0949 bmse001165 3 26 1 18.6688 bmse001165 3 27 1 12.0256 bmse001165 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 bmse001165 _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' 236.7742 ppm bmse001165 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 bmse001165 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001165 4 2 bmse001165 4 3 bmse001165 4 4 bmse001165 4 5 bmse001165 4 6 bmse001165 4 7 bmse001165 4 8 bmse001165 4 9 bmse001165 4 10 bmse001165 4 11 bmse001165 4 12 bmse001165 4 13 bmse001165 4 14 bmse001165 4 15 bmse001165 4 16 bmse001165 4 17 bmse001165 4 18 bmse001165 4 19 bmse001165 4 20 bmse001165 4 21 bmse001165 4 22 bmse001165 4 23 bmse001165 4 24 bmse001165 4 25 bmse001165 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 3.37 'relative height' bmse001165 4 2 9.06 'relative height' bmse001165 4 3 15.00 'relative height' bmse001165 4 4 7.76 'relative height' bmse001165 4 5 6.72 'relative height' bmse001165 4 6 7.63 'relative height' bmse001165 4 7 9.79 'relative height' bmse001165 4 8 7.11 'relative height' bmse001165 4 9 10.21 'relative height' bmse001165 4 10 12.39 'relative height' bmse001165 4 11 5.07 'relative height' bmse001165 4 12 3.41 'relative height' bmse001165 4 13 6.62 'relative height' bmse001165 4 14 8.04 'relative height' bmse001165 4 15 4.41 'relative height' bmse001165 4 16 5.86 'relative height' bmse001165 4 17 5.00 'relative height' bmse001165 4 18 4.85 'relative height' bmse001165 4 19 3.84 'relative height' bmse001165 4 20 6.04 'relative height' bmse001165 4 21 5.36 'relative height' bmse001165 4 22 5.14 'relative height' bmse001165 4 23 4.86 'relative height' bmse001165 4 24 5.92 'relative height' bmse001165 4 25 7.05 'relative height' bmse001165 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 67.2295 bmse001165 4 2 1 56.6545 bmse001165 4 3 1 56.3528 bmse001165 4 4 1 40.2529 bmse001165 4 5 1 39.7288 bmse001165 4 6 1 39.4999 bmse001165 4 7 1 36.5816 bmse001165 4 8 1 36.1603 bmse001165 4 9 1 35.7947 bmse001165 4 10 1 35.6276 bmse001165 4 11 1 33.5036 bmse001165 4 12 1 29.9202 bmse001165 4 13 1 28.3304 bmse001165 4 14 1 28.0182 bmse001165 4 15 1 27.8360 bmse001165 4 16 1 26.6528 bmse001165 4 17 1 26.2837 bmse001165 4 18 1 24.2241 bmse001165 4 19 1 23.9340 bmse001165 4 20 1 23.8195 bmse001165 4 21 1 22.8278 bmse001165 4 22 1 22.5671 bmse001165 4 23 1 21.0979 bmse001165 4 24 1 18.6744 bmse001165 4 25 1 12.0553 bmse001165 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 bmse001165 _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' 236.7742 ppm bmse001165 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 bmse001165 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001165 5 2 bmse001165 5 3 bmse001165 5 4 bmse001165 5 5 bmse001165 5 6 bmse001165 5 7 bmse001165 5 8 bmse001165 5 9 bmse001165 5 10 bmse001165 5 11 bmse001165 5 12 bmse001165 5 13 bmse001165 5 14 bmse001165 5 15 bmse001165 5 16 bmse001165 5 17 bmse001165 5 18 bmse001165 5 19 bmse001165 5 20 bmse001165 5 21 bmse001165 5 22 bmse001165 5 23 bmse001165 5 24 bmse001165 5 25 bmse001165 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 -0.31 'relative height' bmse001165 5 2 -1.27 'relative height' bmse001165 5 3 -0.93 'relative height' bmse001165 5 4 -0.75 'relative height' bmse001165 5 5 -0.62 'relative height' bmse001165 5 6 -0.92 'relative height' bmse001165 5 7 -0.19 'relative height' bmse001165 5 8 -0.61 'relative height' bmse001165 5 9 -0.76 'relative height' bmse001165 5 10 -1.13 'relative height' bmse001165 5 11 -0.36 'relative height' bmse001165 5 12 4.02 'relative height' bmse001165 5 13 7.00 'relative height' bmse001165 5 14 15.00 'relative height' bmse001165 5 15 6.62 'relative height' bmse001165 5 16 3.04 'relative height' bmse001165 5 17 2.04 'relative height' bmse001165 5 18 0.47 'relative height' bmse001165 5 19 0.88 'relative height' bmse001165 5 20 1.02 'relative height' bmse001165 5 21 -0.56 'relative height' bmse001165 5 22 1.98 'relative height' bmse001165 5 23 2.40 'relative height' bmse001165 5 24 2.35 'relative height' bmse001165 5 25 1.69 'relative height' bmse001165 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 40.2776 bmse001165 5 2 1 39.5176 bmse001165 5 3 1 36.1760 bmse001165 5 4 1 33.5228 bmse001165 5 5 1 29.9377 bmse001165 5 6 1 28.3482 bmse001165 5 7 1 27.8548 bmse001165 5 8 1 26.6700 bmse001165 5 9 1 26.2977 bmse001165 5 10 1 24.2413 bmse001165 5 11 1 21.1141 bmse001165 5 12 1 67.2216 bmse001165 5 13 1 56.6488 bmse001165 5 14 1 56.3570 bmse001165 5 15 1 39.7339 bmse001165 5 16 1 36.5876 bmse001165 5 17 1 35.8122 bmse001165 5 18 1 35.6429 bmse001165 5 19 1 28.0312 bmse001165 5 20 1 23.9368 bmse001165 5 21 1 23.8201 bmse001165 5 22 1 22.8308 bmse001165 5 23 1 22.5708 bmse001165 5 24 1 18.6756 bmse001165 5 25 1 12.0487 bmse001165 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 bmse001165 _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' 165.6393 ppm bmse001165 6 2 H 1 'Full H' 13.3375 ppm bmse001165 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 bmse001165 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001165 6 2 bmse001165 6 3 bmse001165 6 4 bmse001165 6 5 bmse001165 6 6 bmse001165 6 7 bmse001165 6 8 bmse001165 6 9 bmse001165 6 10 bmse001165 6 11 bmse001165 6 12 bmse001165 6 13 bmse001165 6 14 bmse001165 6 15 bmse001165 6 16 bmse001165 6 17 bmse001165 6 18 bmse001165 6 19 bmse001165 6 20 bmse001165 6 21 bmse001165 6 22 bmse001165 6 23 bmse001165 6 24 bmse001165 6 25 bmse001165 6 26 bmse001165 6 27 bmse001165 6 28 bmse001165 6 29 bmse001165 6 30 bmse001165 6 31 bmse001165 6 32 bmse001165 6 33 bmse001165 6 34 bmse001165 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 590037.97 'absolute height' bmse001165 6 2 755028.04 'absolute height' bmse001165 6 3 1153545.14 'absolute height' bmse001165 6 4 53719.46 'absolute height' bmse001165 6 5 124773.00 'absolute height' bmse001165 6 6 76760.99 'absolute height' bmse001165 6 7 65644.61 'absolute height' bmse001165 6 8 58469.27 'absolute height' bmse001165 6 9 61236.27 'absolute height' bmse001165 6 10 139056.24 'absolute height' bmse001165 6 11 145561.57 'absolute height' bmse001165 6 12 42752.24 'absolute height' bmse001165 6 13 89600.66 'absolute height' bmse001165 6 14 48382.82 'absolute height' bmse001165 6 15 29691.04 'absolute height' bmse001165 6 16 157376.51 'absolute height' bmse001165 6 17 226433.02 'absolute height' bmse001165 6 18 159699.32 'absolute height' bmse001165 6 19 64760.14 'absolute height' bmse001165 6 20 66746.58 'absolute height' bmse001165 6 21 131180.11 'absolute height' bmse001165 6 22 44001.09 'absolute height' bmse001165 6 23 152579.97 'absolute height' bmse001165 6 24 78853.85 'absolute height' bmse001165 6 25 159481.72 'absolute height' bmse001165 6 26 170690.53 'absolute height' bmse001165 6 27 438874.14 'absolute height' bmse001165 6 28 14664.68 'absolute height' bmse001165 6 29 44931.92 'absolute height' bmse001165 6 30 33346.33 'absolute height' bmse001165 6 31 65273.07 'absolute height' bmse001165 6 32 576255.41 'absolute height' bmse001165 6 33 59704.43 'absolute height' bmse001165 6 34 53803.10 'absolute height' bmse001165 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 12.0727 bmse001165 6 1 2 0.6326 bmse001165 6 2 1 18.5283 bmse001165 6 2 2 0.8863 bmse001165 6 3 1 22.6364 bmse001165 6 3 2 0.8559 bmse001165 6 4 1 21.1273 bmse001165 6 4 2 1.3701 bmse001165 6 5 1 24.1454 bmse001165 6 5 2 1.0352 bmse001165 6 6 1 24.0616 bmse001165 6 6 2 1.5460 bmse001165 6 7 1 26.1576 bmse001165 6 7 2 1.0385 bmse001165 6 8 1 26.7444 bmse001165 6 8 2 1.1569 bmse001165 6 9 1 26.2414 bmse001165 6 9 2 1.4073 bmse001165 6 10 1 26.6606 bmse001165 6 10 2 1.8809 bmse001165 6 11 1 28.3374 bmse001165 6 11 2 1.7997 bmse001165 6 12 1 28.3374 bmse001165 6 12 2 1.2246 bmse001165 6 13 1 27.7850 bmse001165 6 13 2 1.4678 bmse001165 6 14 1 30.0444 bmse001165 6 14 2 1.5048 bmse001165 6 15 1 33.4641 bmse001165 6 15 2 1.2988 bmse001165 6 16 1 33.3420 bmse001165 6 16 2 1.9679 bmse001165 6 17 1 40.1203 bmse001165 6 17 2 1.9609 bmse001165 6 18 1 36.5174 bmse001165 6 18 2 1.6924 bmse001165 6 19 1 35.6014 bmse001165 6 19 2 1.3868 bmse001165 6 20 1 36.0899 bmse001165 6 20 2 1.3150 bmse001165 6 21 1 36.1510 bmse001165 6 21 2 0.9816 bmse001165 6 22 1 39.5707 bmse001165 6 22 2 1.3081 bmse001165 6 23 1 39.3875 bmse001165 6 23 2 1.0974 bmse001165 6 24 1 40.1203 bmse001165 6 24 2 1.1367 bmse001165 6 25 1 56.5969 bmse001165 6 25 2 1.0262 bmse001165 6 26 1 56.2243 bmse001165 6 26 2 1.0812 bmse001165 6 27 1 67.1378 bmse001165 6 27 2 4.0951 bmse001165 6 28 1 35.5544 bmse001165 6 28 2 1.7891 bmse001165 6 29 1 29.9200 bmse001165 6 29 2 1.4994 bmse001165 6 30 1 29.9200 bmse001165 6 30 2 1.3764 bmse001165 6 31 1 28.0826 bmse001165 6 31 2 1.5351 bmse001165 6 32 1 23.8484 bmse001165 6 32 2 0.9618 bmse001165 6 33 1 23.8382 bmse001165 6 33 2 1.3219 bmse001165 6 34 1 23.8484 bmse001165 6 34 2 1.1111 bmse001165 6 stop_ save_