data_bmse000476 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000476 _Entry.Title 5-pregnen-3-beta-ol-20-one _Entry.Version_type original _Entry.Submission_date 2008-04-18 _Entry.Accession_date 2008-04-18 _Entry.Last_release_date 2008-04-18 _Entry.Original_release_date 2008-04-18 _Entry.Origination author _Entry.NMR_STAR_version 'NMR STAR v3.1' _Entry.Original_NMR_STAR_version 'NMR STAR v3.1' _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name 5_pregnen_3_beta_ol_20_one loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? bmse000476 2 Mark Anderson E. ? bmse000476 3 John Markley L. ? bmse000476 stop_ loop_ _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID metabolomics "Madison Metabolomics Consortium" MMC bmse000476 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000476 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 21 bmse000476 "1H chemical shifts" 31 bmse000476 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-04-18 2008-04-18 original BMRB "Original spectra from MMC" bmse000476 2 2008-06-17 2008-06-17 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000476 3 2008-07-09 2008-07-09 update BMRB "fixed misplaced 2D coordinates" bmse000476 4 2008-10-21 2008-10-21 update BMRB "Fixed IUPAC erroneous IUPAC names" bmse000476 5 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000476 6 2008-10-28 2008-10-28 update BMRB "added image and structure file paths" bmse000476 7 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000476 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000476 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title ; Database resources of the National Center for Biotechnology Information. ; _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _Citation.Details ? 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 D. Wheeler D. L. ? bmse000476 1 2 T. Barrett T. ? ? bmse000476 1 3 D. Benson D. A. ? bmse000476 1 4 S. Bryant S. H. ? bmse000476 1 5 K. Canese K. ? ? bmse000476 1 6 V. Chetvenin V. ? ? bmse000476 1 7 D. Church D. M. ? bmse000476 1 8 M. DiCuccio M. ? ? bmse000476 1 9 R. Edgar R. ? ? bmse000476 1 10 S. Federhen S. ? ? bmse000476 1 11 L. Geer L. Y. ? bmse000476 1 12 W. Helmberg W. ? ? bmse000476 1 13 Y. Kapustin Y. ? ? bmse000476 1 14 D. Kenton D. L. ? bmse000476 1 15 O. Khovayko O. ? ? bmse000476 1 16 D. Lipman D. J. ? bmse000476 1 17 T. Madden T. L. ? bmse000476 1 18 D. Maglott D. R. ? bmse000476 1 19 J. Ostell J. ? ? bmse000476 1 20 K. Pruitt K. D. ? bmse000476 1 21 G. Schuler G. D. ? bmse000476 1 22 L. Schriml L. M. ? bmse000476 1 23 E. Sequeira E. ? ? bmse000476 1 24 S. Sherry S. T. ? bmse000476 1 25 K. Sirotkin K. ? ? bmse000476 1 26 A. Souvorov A. ? ? bmse000476 1 27 G. Starchenko G. ? ? bmse000476 1 28 T. Suzek T. O. ? bmse000476 1 29 R. Tatusov R. ? ? bmse000476 1 30 T. Tatusova T. A. ? bmse000476 1 31 L. Bagner L. ? ? bmse000476 1 32 E. Yaschenko E. ? ? bmse000476 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000476 _Assembly.ID 1 _Assembly.Name 5-pregnen-3-beta-ol-20-one _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 5-pregnen-3-beta-ol-20-one 1 $5-pregnen-3-beta-ol-20-one yes native no no "." "." "." bmse000476 1 stop_ save_ save_5-pregnen-3-beta-ol-20-one _Entity.Sf_category entity _Entity.Sf_framecode 5-pregnen-3-beta-ol-20-one _Entity.Entry_ID bmse000476 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 5-pregnen-3-beta-ol-20-one _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000476 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000476 _Chem_comp.ID 1 _Chem_comp.Name 5-pregnen-3-beta-ol-20-one _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000476 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic ? _Chem_comp.Aromatic ? _Chem_comp.Formula 'C21 H32 O2' _Chem_comp.Formula_weight 316.47758 _Chem_comp.Formula_mono_iso_wt_nat 316.2402302714 _Chem_comp.Formula_mono_iso_wt_13C 337.3106818652 _Chem_comp.Formula_mono_iso_wt_15N 316.2402302714 _Chem_comp.Formula_mono_iso_wt_13C_15N 337.3106818652 _Chem_comp.Image_file_name ; standards/5_pregnen_3_beta_ol_20_one/lit/8955.png ; _Chem_comp.Image_file_format ? _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name ; standards/5_pregnen_3_beta_ol_20_one/lit/8955.mol ; _Chem_comp.Struct_file_format ? _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID (3BETA)-3-HYDROXYPREGN-5-EN-20-ONE synonym bmse000476 1 Pregnenolone synonym bmse000476 1 Prestwick_859 synonym bmse000476 1 3beta-Hydroxypregn-5-en-20-one synonym bmse000476 1 Prestwick3_000546 synonym bmse000476 1 5-Pregnen-3beta-ol-20-one synonym bmse000476 1 pregnenolone synonym bmse000476 1 "Pregnenolone (JAN/INN)" synonym bmse000476 1 3beta-hydroxypregn-5-ene-20-one synonym bmse000476 1 3beta-Hydroxy-5-pregnen-20-one synonym bmse000476 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone ; PUBCHEM_IUPAC_NAME bmse000476 1 ; 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000476 1 ; 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000476 1 ; 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone ; PUBCHEM_IUPAC_CAS_NAME bmse000476 1 ; 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000476 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C bmse000476 1 Isomeric CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C bmse000476 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O ? ? ? ? 2.5357 -2.5030 bmse000476 1 O2 O ? ? ? ? 8.5179 2.5489 bmse000476 1 C3 C ? ? ? ? 7.9288 0.5493 bmse000476 1 C4 C ? ? ? ? 7.9288 -0.4507 bmse000476 1 C5 C ? ? ? ? 7.0628 -0.9507 bmse000476 1 C6 C ? ? ? ? 6.1968 -0.4507 bmse000476 1 C7 C ? ? ? ? 5.2868 -0.9575 bmse000476 1 C8 C ? ? ? ? 7.0628 1.0493 bmse000476 1 C9 C ? ? ? ? 8.8750 0.8540 bmse000476 1 C10 C ? ? ? ? 6.1968 0.5493 bmse000476 1 C11 C ? ? ? ? 8.8750 -0.7554 bmse000476 1 C12 C ? ? ? ? 9.4587 0.0493 bmse000476 1 C13 C ? ? ? ? 7.0789 -1.9922 bmse000476 1 C14 C ? ? ? ? 5.2787 -1.9991 bmse000476 1 C15 C ? ? ? ? 7.9288 1.5493 bmse000476 1 C16 C ? ? ? ? 4.3599 -0.3935 bmse000476 1 C17 C ? ? ? ? 6.1808 -2.5200 bmse000476 1 C18 C ? ? ? ? 5.2945 0.0424 bmse000476 1 C19 C ? ? ? ? 4.3433 -2.5489 bmse000476 1 C20 C ? ? ? ? 3.4121 -0.9214 bmse000476 1 C21 C ? ? ? ? 9.1857 1.8046 bmse000476 1 C22 C ? ? ? ? 3.4037 -2.0064 bmse000476 1 C23 C ? ? ? ? 10.1642 2.0108 bmse000476 1 H24 H ? ? ? ? 8.0188 -1.2959 bmse000476 1 H25 H ? ? ? ? 7.8022 -1.3700 bmse000476 1 H26 H ? ? ? ? 6.9329 -0.0257 bmse000476 1 H27 H ? ? ? ? 7.4613 1.5243 bmse000476 1 H28 H ? ? ? ? 6.6643 1.5243 bmse000476 1 H29 H ? ? ? ? 9.4875 0.9502 bmse000476 1 H30 H ? ? ? ? 5.9847 1.1319 bmse000476 1 H31 H ? ? ? ? 5.5862 0.4416 bmse000476 1 H32 H ? ? ? ? 8.6240 -1.3223 bmse000476 1 H33 H ? ? ? ? 9.4124 -1.0647 bmse000476 1 H34 H ? ? ? ? 9.9195 -0.3654 bmse000476 1 H35 H ? ? ? ? 9.9195 0.4640 bmse000476 1 H36 H ? ? ? ? 7.2969 -2.5726 bmse000476 1 H37 H ? ? ? ? 7.6880 -1.8767 bmse000476 1 H38 H ? ? ? ? 8.5488 1.5493 bmse000476 1 H39 H ? ? ? ? 7.9288 2.1693 bmse000476 1 H40 H ? ? ? ? 7.3088 1.5493 bmse000476 1 H41 H ? ? ? ? 4.7681 0.0732 bmse000476 1 H42 H ? ? ? ? 3.9700 0.0886 bmse000476 1 H43 H ? ? ? ? 6.1832 -3.1399 bmse000476 1 H44 H ? ? ? ? 5.9145 0.0377 bmse000476 1 H45 H ? ? ? ? 5.2993 0.6624 bmse000476 1 H46 H ? ? ? ? 4.6745 0.0472 bmse000476 1 H47 H ? ? ? ? 3.9460 -3.0248 bmse000476 1 H48 H ? ? ? ? 4.7443 -3.0218 bmse000476 1 H49 H ? ? ? ? 3.2075 -0.3361 bmse000476 1 H50 H ? ? ? ? 2.8004 -1.0228 bmse000476 1 H51 H ? ? ? ? 3.4025 -2.6264 bmse000476 1 H52 H ? ? ? ? 10.2921 1.4041 bmse000476 1 H53 H ? ? ? ? 10.7709 2.1386 bmse000476 1 H54 H ? ? ? ? 10.0364 2.6175 bmse000476 1 H55 H ? ? ? ? 2.0000 -2.1910 bmse000476 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 BMRB bmse000476 1 O2 O2 BMRB bmse000476 1 C3 C3 BMRB bmse000476 1 C4 C4 BMRB bmse000476 1 C5 C5 BMRB bmse000476 1 C6 C6 BMRB bmse000476 1 C7 C7 BMRB bmse000476 1 C8 C8 BMRB bmse000476 1 C9 C9 BMRB bmse000476 1 C10 C10 BMRB bmse000476 1 C11 C11 BMRB bmse000476 1 C12 C12 BMRB bmse000476 1 C13 C13 BMRB bmse000476 1 C14 C14 BMRB bmse000476 1 C15 C15 BMRB bmse000476 1 C16 C16 BMRB bmse000476 1 C17 C17 BMRB bmse000476 1 C18 C18 BMRB bmse000476 1 C19 C19 BMRB bmse000476 1 C20 C20 BMRB bmse000476 1 C21 C21 BMRB bmse000476 1 C22 C22 BMRB bmse000476 1 C23 C23 BMRB bmse000476 1 H24 H24 BMRB bmse000476 1 H25 H25 BMRB bmse000476 1 H26 H26 BMRB bmse000476 1 H27 H27 BMRB bmse000476 1 H28 H28 BMRB bmse000476 1 H29 H29 BMRB bmse000476 1 H30 H30 BMRB bmse000476 1 H31 H31 BMRB bmse000476 1 H32 H32 BMRB bmse000476 1 H33 H33 BMRB bmse000476 1 H34 H34 BMRB bmse000476 1 H35 H35 BMRB bmse000476 1 H36 H36 BMRB bmse000476 1 H37 H37 BMRB bmse000476 1 H38 H38 BMRB bmse000476 1 H39 H39 BMRB bmse000476 1 H40 H40 BMRB bmse000476 1 H41 H41 BMRB bmse000476 1 H42 H42 BMRB bmse000476 1 H43 H43 BMRB bmse000476 1 H44 H44 BMRB bmse000476 1 H45 H45 BMRB bmse000476 1 H46 H46 BMRB bmse000476 1 H47 H47 BMRB bmse000476 1 H48 H48 BMRB bmse000476 1 H49 H49 BMRB bmse000476 1 H50 H50 BMRB bmse000476 1 H51 H51 BMRB bmse000476 1 H52 H52 BMRB bmse000476 1 H53 H53 BMRB bmse000476 1 H54 H54 BMRB bmse000476 1 H55 H55 BMRB bmse000476 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C22 O1 ? bmse000476 1 2 covalent SING O1 H55 ? bmse000476 1 3 covalent DOUB O2 C21 ? bmse000476 1 4 covalent SING C3 C4 ? bmse000476 1 5 covalent SING C3 C8 ? bmse000476 1 6 covalent SING C3 C9 ? bmse000476 1 7 covalent SING C3 C15 ? bmse000476 1 8 covalent SING C4 C5 ? bmse000476 1 9 covalent SING C4 C11 ? bmse000476 1 10 covalent SING C4 H24 ? bmse000476 1 11 covalent SING C5 C6 ? bmse000476 1 12 covalent SING C5 C13 ? bmse000476 1 13 covalent SING C5 H25 ? bmse000476 1 14 covalent SING C6 C7 ? bmse000476 1 15 covalent SING C6 C10 ? bmse000476 1 16 covalent SING C6 H26 ? bmse000476 1 17 covalent SING C7 C14 ? bmse000476 1 18 covalent SING C7 C16 ? bmse000476 1 19 covalent SING C7 C18 ? bmse000476 1 20 covalent SING C8 C10 ? bmse000476 1 21 covalent SING C8 H27 ? bmse000476 1 22 covalent SING C8 H28 ? bmse000476 1 23 covalent SING C9 C12 ? bmse000476 1 24 covalent SING C9 C21 ? bmse000476 1 25 covalent SING C9 H29 ? bmse000476 1 26 covalent SING C10 H30 ? bmse000476 1 27 covalent SING C10 H31 ? bmse000476 1 28 covalent SING C11 C12 ? bmse000476 1 29 covalent SING C11 H32 ? bmse000476 1 30 covalent SING C11 H33 ? bmse000476 1 31 covalent SING C12 H34 ? bmse000476 1 32 covalent SING C12 H35 ? bmse000476 1 33 covalent SING C13 C17 ? bmse000476 1 34 covalent SING C13 H36 ? bmse000476 1 35 covalent SING C13 H37 ? bmse000476 1 36 covalent DOUB C14 C17 ? bmse000476 1 37 covalent SING C14 C19 ? bmse000476 1 38 covalent SING C15 H38 ? bmse000476 1 39 covalent SING C15 H39 ? bmse000476 1 40 covalent SING C15 H40 ? bmse000476 1 41 covalent SING C16 C20 ? bmse000476 1 42 covalent SING C16 H41 ? bmse000476 1 43 covalent SING C16 H42 ? bmse000476 1 44 covalent SING C17 H43 ? bmse000476 1 45 covalent SING C18 H44 ? bmse000476 1 46 covalent SING C18 H45 ? bmse000476 1 47 covalent SING C18 H46 ? bmse000476 1 48 covalent SING C19 C22 ? bmse000476 1 49 covalent SING C19 H47 ? bmse000476 1 50 covalent SING C19 H48 ? bmse000476 1 51 covalent SING C20 C22 ? bmse000476 1 52 covalent SING C20 H49 ? bmse000476 1 53 covalent SING C20 H50 ? bmse000476 1 54 covalent SING C21 C23 ? bmse000476 1 55 covalent SING C22 H51 ? bmse000476 1 56 covalent SING C23 H52 ? bmse000476 1 57 covalent SING C23 H53 ? bmse000476 1 58 covalent SING C23 H54 ? bmse000476 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 8955 cid ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no PubChem 5056 sid ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no PubChem 8143499 sid ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no PubChem 24702313 sid ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no PubChem 10321800 sid ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no PubChem 7847211 sid ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no PubChem 48394039 sid ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no PubChem 48318548 sid ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no PubChem 24899008 sid ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no PubChem 12157331 sid ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no PubChem 11486248 sid ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no "CAS Registry" 145-13-1 "registry number" ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no Sigma-Aldrich P9129_SIGMA ? ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no ChEBI CHEBI:16581 ? ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no LipidMAPS LMST02030088 ? ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no ZINC ZINC03861150 ? ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no PDSP Prestwick_859 ? ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no KEGG D00143 "compound ID" ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 yes MMCD cq_01250 ? ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 yes MDL MFCD00003628 ? ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000476 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000476 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 5-pregnen-3-beta-ol-20-one "natural abundance" 1 $5-pregnen-3-beta-ol-20-one ? Solute Saturated ? ? 1 ? Sigma 5-pregnen-3-beta-ol-20-one n/a bmse000476 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000476 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000476 _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 pH N/A ? pH bmse000476 1 temperature 298 ? K bmse000476 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000476 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000476 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000476 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000476 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000476 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000476 2 Processing bmse000476 2 "Data analysis" bmse000476 2 "Peak picking" bmse000476 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000476 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000476 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000476 3 "Peak picking" bmse000476 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000476 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000476 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000476 4 "Peak picking" bmse000476 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000476 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000476 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _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.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000476 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000476 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000476 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000476 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000476 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000476 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000476 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000476 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 ? "Time-domain (raw spectral data)" ? ? bmse000476 1 1 1H.png "Spectral image" spectra_png ? bmse000476 1 2 ? "Time-domain (raw spectral data)" ? ? bmse000476 1 2 HH_TOCSY.png "Spectral image" spectra_png ? bmse000476 1 3 ? "Time-domain (raw spectral data)" ? ? bmse000476 1 3 13C.png "Spectral image" spectra_png ? bmse000476 1 4 ? "Time-domain (raw spectral data)" ? ? bmse000476 1 4 DEPT_90.png "Spectral image" spectra_png ? bmse000476 1 5 ? "Time-domain (raw spectral data)" ? ? bmse000476 1 5 DEPT_135.png "Spectral image" spectra_png ? bmse000476 1 6 ? "Time-domain (raw spectral data)" ? ? bmse000476 1 6 1H_13C_HSQC.png "Spectral image" spectra_png ? bmse000476 1 7 ? "Time-domain (raw spectral data)" ? ? bmse000476 1 7 1H_13C_HMBC.png "Spectral image" spectra_png ? bmse000476 1 8 ? "Time-domain (raw spectral data)" ? ? bmse000476 1 8 HH_COSY.png "Spectral image" spectra_png ? bmse000476 1 stop_ save_ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000476 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? 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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000476 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000476 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000476 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? 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 bmse000476 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000476 1 3 "1D 13C" 1 $sample_1 bmse000476 1 4 "1D DEPT90" 1 $sample_1 bmse000476 1 5 "1D DEPT135" 1 $sample_1 bmse000476 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000476 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000476 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000476 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 ? ? bmse000476 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C3 C 13 46.673 ? ? 1 ? ? ? C3 ? bmse000476 1 2 1 1 1 C4 C 13 59.575 ? ? 1 ? ? ? C4 ? bmse000476 1 3 1 1 1 C5 C 13 34.514 ? ? 1 ? ? ? C5 ? bmse000476 1 4 1 1 1 C6 C 13 52.635 ? ? 1 ? ? ? C6 ? bmse000476 1 5 1 1 1 C7 C 13 39.179 ? ? 1 ? ? ? C7 ? bmse000476 1 6 1 1 1 C8 C 13 41.496 ? ? 1 ? ? ? C8 ? bmse000476 1 7 1 1 1 C9 C 13 66.37 ? ? 1 ? ? ? C9 ? bmse000476 1 8 1 1 1 C10 C 13 39.924 ? ? 4 ? ? ? C10 ? bmse000476 1 9 1 1 1 C11 C 13 34.433 ? ? 4 ? ? ? C11 ? bmse000476 1 10 1 1 1 C12 C 13 25.471 ? ? 1 ? ? ? C12 ? bmse000476 1 11 1 1 1 C13 C 13 27.156 ? ? 4 ? ? ? C13 ? bmse000476 1 12 1 1 1 C14 C 13 143.446 ? ? 1 ? ? ? C14 ? bmse000476 1 13 1 1 1 C15 C 13 15.895 ? ? 1 ? ? ? C15 ? bmse000476 1 14 1 1 1 C16 C 13 23.749 ? ? 4 ? ? ? C16 ? bmse000476 1 15 1 1 1 C17 C 13 124.041 ? ? 1 ? ? ? C17 ? bmse000476 1 16 1 1 1 C18 C 13 22.055 ? ? 1 ? ? ? C18 ? bmse000476 1 17 1 1 1 C19 C 13 44.902 ? ? 1 ? ? ? C19 ? bmse000476 1 18 1 1 1 C20 C 13 39.924 ? ? 4 ? ? ? C20 ? bmse000476 1 19 1 1 1 C21 C 13 212.298 ? ? 1 ? ? ? C21 ? bmse000476 1 20 1 1 1 C22 C 13 74.337 ? ? 1 ? ? ? C22 ? bmse000476 1 21 1 1 1 C23 C 13 34.255 ? ? 1 ? ? ? C23 ? bmse000476 1 22 1 1 1 H24 H 1 1.161 ? ? 4 ? ? ? H24 "is a multiplet with three other hydrogens that can be 25, 30-33, 36, 37, 41, 42, 49, 50" bmse000476 1 23 1 1 1 H25 H 1 2.019 ? ? 4 ? ? ? H25 ? bmse000476 1 24 1 1 1 H26 H 1 1.011 ? ? 1 ? ? ? H26 "H 26 is buried under the singlet of the methyl group" bmse000476 1 25 1 1 1 H27 H 1 1.856 ? ? 4 ? ? ? H27 ? bmse000476 1 26 1 1 1 H28 H 1 1.578 ? ? 4 ? ? ? H28 ? bmse000476 1 27 1 1 1 H29 H 1 2.534 ? ? 1 ? ? ? H29 ? bmse000476 1 28 1 1 1 H30 H 1 1.161 ? ? 4 ? ? ? H30 ? bmse000476 1 29 1 1 1 H31 H 1 2.019 ? ? 4 ? ? ? H31 ? bmse000476 1 30 1 1 1 H32 H 1 1.856 ? ? 4 ? ? ? H32 ? bmse000476 1 31 1 1 1 H33 H 1 1.578 ? ? 4 ? ? ? H33 ? bmse000476 1 32 1 1 1 H34 H 1 2.213 ? ? 4 ? ? ? H34 ? bmse000476 1 33 1 1 1 H35 H 1 2.213 ? ? 4 ? ? ? H35 ? bmse000476 1 34 1 1 1 H36 H 1 1.161 ? ? 4 ? ? ? H36 ? bmse000476 1 35 1 1 1 H37 H 1 2.019 ? ? 4 ? ? ? H37 ? bmse000476 1 36 1 1 1 H38 H 1 0.633 ? ? 1 ? ? ? H38 ? bmse000476 1 37 1 1 1 H39 H 1 0.633 ? ? 1 ? ? ? H39 ? bmse000476 1 38 1 1 1 H40 H 1 0.633 ? ? 1 ? ? ? H40 ? bmse000476 1 39 1 1 1 H41 H 1 1.856 ? ? 4 ? ? ? H41 ? bmse000476 1 40 1 1 1 H42 H 1 1.578 ? ? 4 ? ? ? H42 ? bmse000476 1 41 1 1 1 H43 H 1 5.352 ? ? 1 ? ? ? H43 ? bmse000476 1 42 1 1 1 H44 H 1 1.011 ? ? 1 ? ? ? H44 "H 26 is buried under the singlet of the methyl group" bmse000476 1 43 1 1 1 H45 H 1 1.011 ? ? 1 ? ? ? H45 "H 26 is buried under the singlet of the methyl group" bmse000476 1 44 1 1 1 H46 H 1 1.011 ? ? 1 ? ? ? H46 "H 26 is buried under the singlet of the methyl group" bmse000476 1 45 1 1 1 H47 H 1 2.213 ? ? 4 ? ? ? H47 ? bmse000476 1 46 1 1 1 H48 H 1 2.213 ? ? 4 ? ? ? H48 ? bmse000476 1 47 1 1 1 H49 H 1 1.161 ? ? 4 ? ? ? H49 ? bmse000476 1 48 1 1 1 H50 H 1 2.019 ? ? 4 ? ? ? H50 ? bmse000476 1 49 1 1 1 H51 H 1 3.529 ? ? 1 ? ? ? H51 ? bmse000476 1 50 1 1 1 H52 H 1 2.126 ? ? 1 ? ? ? H52 ? bmse000476 1 51 1 1 1 H53 H 1 2.126 ? ? 1 ? ? ? H53 ? bmse000476 1 52 1 1 1 H54 H 1 2.126 ? ? 1 ? ? ? H54 ? bmse000476 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 8 bmse000476 1 1 9 bmse000476 1 1 11 bmse000476 1 1 14 bmse000476 1 1 18 bmse000476 1 2 23 bmse000476 1 2 25 bmse000476 1 2 26 bmse000476 1 2 28 bmse000476 1 2 29 bmse000476 1 2 30 bmse000476 1 2 31 bmse000476 1 2 34 bmse000476 1 2 35 bmse000476 1 2 39 bmse000476 1 2 40 bmse000476 1 2 47 bmse000476 1 2 48 bmse000476 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000476 _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 ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000476 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000476 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000476 1 2 ? ? bmse000476 1 3 ? ? bmse000476 1 4 ? ? bmse000476 1 5 ? ? bmse000476 1 6 ? ? bmse000476 1 7 ? ? bmse000476 1 8 ? ? bmse000476 1 9 ? ? bmse000476 1 10 ? ? bmse000476 1 11 ? ? bmse000476 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 ? integration bmse000476 1 2 1 ? integration bmse000476 1 3 1 ? integration bmse000476 1 4 3 ? integration bmse000476 1 5 3 ? integration bmse000476 1 6 2 ? integration bmse000476 1 7 2 ? integration bmse000476 1 8 9 ? integration bmse000476 1 9 3 ? integration bmse000476 1 10 4 ? integration bmse000476 1 11 3 ? integration bmse000476 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.352 ? m bmse000476 1 2 1 3.529 ? m bmse000476 1 3 1 2.534 ? t bmse000476 1 4 1 2.213 ? m bmse000476 1 5 1 2.126 ? s bmse000476 1 6 1 2.019 ? m bmse000476 1 7 1 1.856 ? m bmse000476 1 8 1 1.578 ? m bmse000476 1 9 1 1.161 ? m bmse000476 1 10 1 1.011 ? m bmse000476 1 11 1 0.633 ? s bmse000476 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 5.352 ? ? ? 1 1 1 H43 ? bmse000476 1 2 1 ? ? 3.529 ? ? ? 1 1 1 H51 ? bmse000476 1 3 1 ? ? 2.534 ? ? ? 1 1 1 H29 ? bmse000476 1 4 1 ? ? 2.213 ? ? ? 1 1 1 H47 ? bmse000476 1 4 1 ? ? 2.213 ? ? ? 1 1 1 H48 ? bmse000476 1 4 1 ? ? 2.213 ? ? ? 1 1 1 H34 ? bmse000476 1 4 1 ? ? 2.213 ? ? ? 1 1 1 H35 ? bmse000476 1 5 1 ? ? 2.126 ? ? ? 1 1 1 H52 ? bmse000476 1 5 1 ? ? 2.126 ? ? ? 1 1 1 H53 ? bmse000476 1 5 1 ? ? 2.126 ? ? ? 1 1 1 H54 ? bmse000476 1 6 1 ? ? 2.019 ? ? ? 1 1 1 H27 ? bmse000476 1 6 1 ? ? 2.019 ? ? ? 1 1 1 H28 ? bmse000476 1 6 1 ? ? 2.019 ? ? ? 1 1 1 H24 ? bmse000476 1 6 1 ? ? 2.019 ? ? ? 1 1 1 H25 ? bmse000476 1 6 1 ? ? 2.019 ? ? ? 1 1 1 H30 ? bmse000476 1 6 1 ? ? 2.019 ? ? ? 1 1 1 H31 ? bmse000476 1 6 1 ? ? 2.019 ? ? ? 1 1 1 H32 ? bmse000476 1 6 1 ? ? 2.019 ? ? ? 1 1 1 H33 ? bmse000476 1 6 1 ? ? 2.019 ? ? ? 1 1 1 H36 ? bmse000476 1 6 1 ? ? 2.019 ? ? ? 1 1 1 H37 ? bmse000476 1 6 1 ? ? 2.019 ? ? ? 1 1 1 H41 ? bmse000476 1 6 1 ? ? 2.019 ? ? ? 1 1 1 H42 ? bmse000476 1 6 1 ? ? 2.019 ? ? ? 1 1 1 H49 ? bmse000476 1 6 1 ? ? 2.019 ? ? ? 1 1 1 H50 ? bmse000476 1 7 1 ? ? 1.856 ? ? ? 1 1 1 H24 ? bmse000476 1 7 1 ? ? 1.856 ? ? ? 1 1 1 H25 ? bmse000476 1 7 1 ? ? 1.856 ? ? ? 1 1 1 H30 ? bmse000476 1 7 1 ? ? 1.856 ? ? ? 1 1 1 H31 ? bmse000476 1 7 1 ? ? 1.856 ? ? ? 1 1 1 H32 ? bmse000476 1 7 1 ? ? 1.856 ? ? ? 1 1 1 H33 ? bmse000476 1 7 1 ? ? 1.856 ? ? ? 1 1 1 H36 ? bmse000476 1 7 1 ? ? 1.856 ? ? ? 1 1 1 H37 ? bmse000476 1 7 1 ? ? 1.856 ? ? ? 1 1 1 H41 ? bmse000476 1 7 1 ? ? 1.856 ? ? ? 1 1 1 H42 ? bmse000476 1 7 1 ? ? 1.856 ? ? ? 1 1 1 H49 ? bmse000476 1 7 1 ? ? 1.856 ? ? ? 1 1 1 H50 ? bmse000476 1 8 1 ? ? 1.578 ? ? ? 1 1 1 H27 ? bmse000476 1 8 1 ? ? 1.578 ? ? ? 1 1 1 H28 ? bmse000476 1 8 1 ? ? 1.578 ? ? ? 1 1 1 H24 ? bmse000476 1 8 1 ? ? 1.578 ? ? ? 1 1 1 H25 ? bmse000476 1 8 1 ? ? 1.578 ? ? ? 1 1 1 H30 ? bmse000476 1 8 1 ? ? 1.578 ? ? ? 1 1 1 H31 ? bmse000476 1 8 1 ? ? 1.578 ? ? ? 1 1 1 H32 ? bmse000476 1 8 1 ? ? 1.578 ? ? ? 1 1 1 H33 ? bmse000476 1 8 1 ? ? 1.578 ? ? ? 1 1 1 H36 ? bmse000476 1 8 1 ? ? 1.578 ? ? ? 1 1 1 H37 ? bmse000476 1 8 1 ? ? 1.578 ? ? ? 1 1 1 H41 ? bmse000476 1 8 1 ? ? 1.578 ? ? ? 1 1 1 H42 ? bmse000476 1 8 1 ? ? 1.578 ? ? ? 1 1 1 H49 ? bmse000476 1 8 1 ? ? 1.578 ? ? ? 1 1 1 H50 ? bmse000476 1 9 1 ? ? 1.161 ? ? ? 1 1 1 H24 ? bmse000476 1 9 1 ? ? 1.161 ? ? ? 1 1 1 H25 ? bmse000476 1 9 1 ? ? 1.161 ? ? ? 1 1 1 H30 ? bmse000476 1 9 1 ? ? 1.161 ? ? ? 1 1 1 H31 ? bmse000476 1 9 1 ? ? 1.161 ? ? ? 1 1 1 H32 ? bmse000476 1 9 1 ? ? 1.161 ? ? ? 1 1 1 H33 ? bmse000476 1 9 1 ? ? 1.161 ? ? ? 1 1 1 H36 ? bmse000476 1 9 1 ? ? 1.161 ? ? ? 1 1 1 H37 ? bmse000476 1 9 1 ? ? 1.161 ? ? ? 1 1 1 H41 ? bmse000476 1 9 1 ? ? 1.161 ? ? ? 1 1 1 H42 ? bmse000476 1 9 1 ? ? 1.161 ? ? ? 1 1 1 H49 ? bmse000476 1 9 1 ? ? 1.161 ? ? ? 1 1 1 H50 ? bmse000476 1 10 1 ? ? 1.011 ? ? ? 1 1 1 H44 Singlet bmse000476 1 10 1 ? ? 1.011 ? ? ? 1 1 1 H45 Singlet bmse000476 1 10 1 ? ? 1.011 ? ? ? 1 1 1 H46 Singlet bmse000476 1 10 1 ? ? 1.011 ? ? ? 1 1 1 H26 Singlet bmse000476 1 11 1 ? ? 0.633 ? ? ? 1 1 1 H38 ? bmse000476 1 11 1 ? ? 0.633 ? ? ? 1 1 1 H39 ? bmse000476 1 11 1 ? ? 0.633 ? ? ? 1 1 1 H40 ? bmse000476 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000476 1 2 ? ? bmse000476 1 3 ? ? bmse000476 1 4 ? ? bmse000476 1 5 ? ? bmse000476 1 6 ? ? bmse000476 1 7 ? ? bmse000476 1 8 ? ? bmse000476 1 9 ? ? bmse000476 1 10 ? ? bmse000476 1 11 ? ? bmse000476 1 12 ? ? bmse000476 1 13 ? ? bmse000476 1 14 ? ? bmse000476 1 15 ? ? bmse000476 1 16 ? ? bmse000476 1 17 ? ? bmse000476 1 18 ? ? bmse000476 1 19 ? ? bmse000476 1 20 ? ? bmse000476 1 21 ? ? bmse000476 1 22 ? ? bmse000476 1 23 ? ? bmse000476 1 24 ? ? bmse000476 1 25 ? ? bmse000476 1 26 ? ? bmse000476 1 27 ? ? bmse000476 1 28 ? ? bmse000476 1 29 ? ? bmse000476 1 30 ? ? bmse000476 1 31 ? ? bmse000476 1 32 ? ? bmse000476 1 33 ? ? bmse000476 1 34 ? ? bmse000476 1 35 ? ? bmse000476 1 36 ? ? bmse000476 1 37 ? ? bmse000476 1 38 ? ? bmse000476 1 39 ? ? bmse000476 1 40 ? ? bmse000476 1 41 ? ? bmse000476 1 42 ? ? bmse000476 1 43 ? ? bmse000476 1 44 ? ? bmse000476 1 45 ? ? bmse000476 1 46 ? ? bmse000476 1 47 ? ? bmse000476 1 48 ? ? bmse000476 1 49 ? ? bmse000476 1 50 ? ? bmse000476 1 51 ? ? bmse000476 1 52 ? ? bmse000476 1 53 ? ? bmse000476 1 54 ? ? bmse000476 1 55 ? ? bmse000476 1 56 ? ? bmse000476 1 57 ? ? bmse000476 1 58 ? ? bmse000476 1 59 ? ? bmse000476 1 60 ? ? bmse000476 1 61 ? ? bmse000476 1 62 ? ? bmse000476 1 63 ? ? bmse000476 1 64 ? ? bmse000476 1 65 ? ? bmse000476 1 66 ? ? bmse000476 1 67 ? ? bmse000476 1 68 ? ? bmse000476 1 69 ? ? bmse000476 1 70 ? ? bmse000476 1 71 ? ? bmse000476 1 72 ? ? bmse000476 1 73 ? ? bmse000476 1 74 ? ? bmse000476 1 75 ? ? bmse000476 1 76 ? ? bmse000476 1 77 ? ? bmse000476 1 78 ? ? bmse000476 1 79 ? ? bmse000476 1 80 ? ? bmse000476 1 81 ? ? bmse000476 1 82 ? ? bmse000476 1 83 ? ? bmse000476 1 84 ? ? bmse000476 1 85 ? ? bmse000476 1 86 ? ? bmse000476 1 87 ? ? bmse000476 1 88 ? ? bmse000476 1 89 ? ? bmse000476 1 90 ? ? bmse000476 1 91 ? ? bmse000476 1 92 ? ? bmse000476 1 93 ? ? bmse000476 1 94 ? ? bmse000476 1 95 ? ? bmse000476 1 96 ? ? bmse000476 1 97 ? ? bmse000476 1 98 ? ? bmse000476 1 99 ? ? bmse000476 1 100 ? ? bmse000476 1 101 ? ? bmse000476 1 102 ? ? bmse000476 1 103 ? ? bmse000476 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 9.233 ? Height bmse000476 1 2 8.612 ? Height bmse000476 1 3 9.521 ? Height bmse000476 1 4 1.569 ? Height bmse000476 1 5 2.957 ? Height bmse000476 1 6 4.089 ? Height bmse000476 1 7 6.095 ? Height bmse000476 1 8 4.386 ? Height bmse000476 1 9 3.435 ? Height bmse000476 1 10 2.066 ? Height bmse000476 1 11 6.029 ? Height bmse000476 1 12 11.916 ? Height bmse000476 1 13 5.929 ? Height bmse000476 1 14 3.190 ? Height bmse000476 1 15 3.500 ? Height bmse000476 1 16 3.973 ? Height bmse000476 1 17 3.779 ? Height bmse000476 1 18 7.346 ? Height bmse000476 1 19 7.898 ? Height bmse000476 1 20 7.745 ? Height bmse000476 1 21 7.112 ? Height bmse000476 1 22 5.163 ? Height bmse000476 1 23 5.192 ? Height bmse000476 1 24 6.789 ? Height bmse000476 1 25 5.335 ? Height bmse000476 1 26 6.631 ? Height bmse000476 1 27 6.602 ? Height bmse000476 1 28 6.838 ? Height bmse000476 1 29 3.411 ? Height bmse000476 1 30 3.420 ? Height bmse000476 1 31 99.478 ? Height bmse000476 1 32 9.315 ? Height bmse000476 1 33 7.088 ? Height bmse000476 1 34 6.164 ? Height bmse000476 1 35 7.420 ? Height bmse000476 1 36 5.856 ? Height bmse000476 1 37 5.711 ? Height bmse000476 1 38 5.241 ? Height bmse000476 1 39 3.255 ? Height bmse000476 1 40 3.970 ? Height bmse000476 1 41 6.072 ? Height bmse000476 1 42 5.899 ? Height bmse000476 1 43 3.282 ? Height bmse000476 1 44 8.391 ? Height bmse000476 1 45 11.141 ? Height bmse000476 1 46 14.137 ? Height bmse000476 1 47 9.193 ? Height bmse000476 1 48 2.204 ? Height bmse000476 1 49 2.057 ? Height bmse000476 1 50 4.571 ? Height bmse000476 1 51 4.725 ? Height bmse000476 1 52 10.419 ? Height bmse000476 1 53 10.016 ? Height bmse000476 1 54 20.842 ? Height bmse000476 1 55 8.320 ? Height bmse000476 1 56 9.746 ? Height bmse000476 1 57 8.644 ? Height bmse000476 1 58 9.871 ? Height bmse000476 1 59 8.582 ? Height bmse000476 1 60 4.688 ? Height bmse000476 1 61 5.966 ? Height bmse000476 1 62 5.000 ? Height bmse000476 1 63 3.474 ? Height bmse000476 1 64 7.832 ? Height bmse000476 1 65 8.397 ? Height bmse000476 1 66 8.590 ? Height bmse000476 1 67 7.654 ? Height bmse000476 1 68 12.146 ? Height bmse000476 1 69 14.382 ? Height bmse000476 1 70 8.341 ? Height bmse000476 1 71 15.485 ? Height bmse000476 1 72 11.048 ? Height bmse000476 1 73 11.035 ? Height bmse000476 1 74 7.954 ? Height bmse000476 1 75 7.316 ? Height bmse000476 1 76 2.439 ? Height bmse000476 1 77 2.707 ? Height bmse000476 1 78 1.925 ? Height bmse000476 1 79 2.217 ? Height bmse000476 1 80 4.810 ? Height bmse000476 1 81 5.138 ? Height bmse000476 1 82 4.465 ? Height bmse000476 1 83 6.615 ? Height bmse000476 1 84 4.140 ? Height bmse000476 1 85 2.122 ? Height bmse000476 1 86 5.285 ? Height bmse000476 1 87 5.213 ? Height bmse000476 1 88 5.283 ? Height bmse000476 1 89 5.076 ? Height bmse000476 1 90 5.171 ? Height bmse000476 1 91 4.590 ? Height bmse000476 1 92 4.598 ? Height bmse000476 1 93 7.453 ? Height bmse000476 1 94 7.464 ? Height bmse000476 1 95 7.215 ? Height bmse000476 1 96 4.204 ? Height bmse000476 1 97 3.131 ? Height bmse000476 1 98 102.727 ? Height bmse000476 1 99 9.622 ? Height bmse000476 1 100 9.523 ? Height bmse000476 1 101 4.235 ? Height bmse000476 1 102 4.001 ? Height bmse000476 1 103 96.395 ? Height bmse000476 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.358 ? bmse000476 1 2 1 5.352 ? bmse000476 1 3 1 5.347 ? bmse000476 1 4 1 3.560 ? bmse000476 1 5 1 3.551 ? bmse000476 1 6 1 3.539 ? bmse000476 1 7 1 3.529 ? bmse000476 1 8 1 3.520 ? bmse000476 1 9 1 3.507 ? bmse000476 1 10 1 3.497 ? bmse000476 1 11 1 2.552 ? bmse000476 1 12 1 2.534 ? bmse000476 1 13 1 2.516 ? bmse000476 1 14 1 2.327 ? bmse000476 1 15 1 2.324 ? bmse000476 1 16 1 2.318 ? bmse000476 1 17 1 2.314 ? bmse000476 1 18 1 2.301 ? bmse000476 1 19 1 2.297 ? bmse000476 1 20 1 2.291 ? bmse000476 1 21 1 2.288 ? bmse000476 1 22 1 2.263 ? bmse000476 1 23 1 2.259 ? bmse000476 1 24 1 2.237 ? bmse000476 1 25 1 2.213 ? bmse000476 1 26 1 2.195 ? bmse000476 1 27 1 2.192 ? bmse000476 1 28 1 2.171 ? bmse000476 1 29 1 2.150 ? bmse000476 1 30 1 2.145 ? bmse000476 1 31 1 2.127 ? bmse000476 1 32 1 2.065 ? bmse000476 1 33 1 2.058 ? bmse000476 1 34 1 2.048 ? bmse000476 1 35 1 2.043 ? bmse000476 1 36 1 2.034 ? bmse000476 1 37 1 2.024 ? bmse000476 1 38 1 2.017 ? bmse000476 1 39 1 2.008 ? bmse000476 1 40 1 1.999 ? bmse000476 1 41 1 1.989 ? bmse000476 1 42 1 1.983 ? bmse000476 1 43 1 1.974 ? bmse000476 1 44 1 1.874 ? bmse000476 1 45 1 1.867 ? bmse000476 1 46 1 1.848 ? bmse000476 1 47 1 1.840 ? bmse000476 1 48 1 1.723 ? bmse000476 1 49 1 1.716 ? bmse000476 1 50 1 1.703 ? bmse000476 1 51 1 1.698 ? bmse000476 1 52 1 1.681 ? bmse000476 1 53 1 1.676 ? bmse000476 1 54 1 1.660 ? bmse000476 1 55 1 1.647 ? bmse000476 1 56 1 1.641 ? bmse000476 1 57 1 1.628 ? bmse000476 1 58 1 1.617 ? bmse000476 1 59 1 1.611 ? bmse000476 1 60 1 1.598 ? bmse000476 1 61 1 1.577 ? bmse000476 1 62 1 1.571 ? bmse000476 1 63 1 1.564 ? bmse000476 1 64 1 1.544 ? bmse000476 1 65 1 1.527 ? bmse000476 1 66 1 1.521 ? bmse000476 1 67 1 1.516 ? bmse000476 1 68 1 1.503 ? bmse000476 1 69 1 1.496 ? bmse000476 1 70 1 1.485 ? bmse000476 1 71 1 1.475 ? bmse000476 1 72 1 1.464 ? bmse000476 1 73 1 1.457 ? bmse000476 1 74 1 1.447 ? bmse000476 1 75 1 1.442 ? bmse000476 1 76 1 1.421 ? bmse000476 1 77 1 1.415 ? bmse000476 1 78 1 1.276 ? bmse000476 1 79 1 1.264 ? bmse000476 1 80 1 1.252 ? bmse000476 1 81 1 1.240 ? bmse000476 1 82 1 1.228 ? bmse000476 1 83 1 1.216 ? bmse000476 1 84 1 1.206 ? bmse000476 1 85 1 1.199 ? bmse000476 1 86 1 1.180 ? bmse000476 1 87 1 1.168 ? bmse000476 1 88 1 1.160 ? bmse000476 1 89 1 1.155 ? bmse000476 1 90 1 1.147 ? bmse000476 1 91 1 1.143 ? bmse000476 1 92 1 1.134 ? bmse000476 1 93 1 1.122 ? bmse000476 1 94 1 1.102 ? bmse000476 1 95 1 1.094 ? bmse000476 1 96 1 1.074 ? bmse000476 1 97 1 1.065 ? bmse000476 1 98 1 1.010 ? bmse000476 1 99 1 0.997 ? bmse000476 1 100 1 0.988 ? bmse000476 1 101 1 0.975 ? bmse000476 1 102 1 0.965 ? bmse000476 1 103 1 0.633 ? bmse000476 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000476 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 22123.8938053097 ? ? bmse000476 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000476 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000476 1 2 ? ? bmse000476 1 3 ? ? bmse000476 1 4 ? ? bmse000476 1 5 ? ? bmse000476 1 6 ? ? bmse000476 1 7 ? ? bmse000476 1 8 ? ? bmse000476 1 9 ? ? bmse000476 1 10 ? ? bmse000476 1 11 ? ? bmse000476 1 12 ? ? bmse000476 1 13 ? ? bmse000476 1 14 ? ? bmse000476 1 15 ? ? bmse000476 1 16 ? ? bmse000476 1 17 ? ? bmse000476 1 18 ? ? bmse000476 1 19 ? ? bmse000476 1 20 ? ? bmse000476 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 212.298 ? s bmse000476 1 2 1 143.446 ? s bmse000476 1 3 1 124.041 ? s bmse000476 1 4 1 74.337 ? s bmse000476 1 5 1 66.37 ? s bmse000476 1 6 1 59.575 ? s bmse000476 1 7 1 52.635 ? s bmse000476 1 8 1 46.673 ? s bmse000476 1 9 1 44.902 ? s bmse000476 1 10 1 41.496 ? s bmse000476 1 11 1 39.924 ? s bmse000476 1 12 1 39.179 ? s bmse000476 1 13 1 34.514 ? s bmse000476 1 14 1 34.433 ? s bmse000476 1 15 1 34.255 ? s bmse000476 1 16 1 27.156 ? s bmse000476 1 17 1 25.471 ? s bmse000476 1 18 1 23.749 ? s bmse000476 1 19 1 22.055 ? s bmse000476 1 20 1 15.895 ? s bmse000476 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 212.298 ? ? ? 1 1 1 C21 ? bmse000476 1 2 1 ? ? 143.446 ? ? ? 1 1 1 C14 ? bmse000476 1 3 1 ? ? 124.041 ? ? ? 1 1 1 C17 ? bmse000476 1 4 1 ? ? 74.337 ? ? ? 1 1 1 C22 ? bmse000476 1 5 1 ? ? 66.37 ? ? ? 1 1 1 C9 ? bmse000476 1 6 1 ? ? 59.575 ? ? ? 1 1 1 C4 ? bmse000476 1 7 1 ? ? 52.635 ? ? ? 1 1 1 C6 ? bmse000476 1 8 1 ? ? 46.673 ? ? ? 1 1 1 C3 ? bmse000476 1 9 1 ? ? 44.902 ? ? ? 1 1 1 C19 ? bmse000476 1 10 1 ? ? 41.496 ? ? ? 1 1 1 C8 ? bmse000476 1 11 1 ? ? 39.924 ? ? ? 1 1 1 C10 ? bmse000476 1 11 1 ? ? 39.924 ? ? ? 1 1 1 C11 ? bmse000476 1 11 1 ? ? 39.924 ? ? ? 1 1 1 C13 ? bmse000476 1 11 1 ? ? 39.924 ? ? ? 1 1 1 C16 ? bmse000476 1 11 1 ? ? 39.924 ? ? ? 1 1 1 C20 ? bmse000476 1 12 1 ? ? 39.179 ? ? ? 1 1 1 C7 ? bmse000476 1 13 1 ? ? 34.514 ? ? ? 1 1 1 C5 ? bmse000476 1 14 1 ? ? 34.433 ? ? ? 1 1 1 C10 ? bmse000476 1 14 1 ? ? 34.433 ? ? ? 1 1 1 C11 ? bmse000476 1 14 1 ? ? 34.433 ? ? ? 1 1 1 C13 ? bmse000476 1 14 1 ? ? 34.433 ? ? ? 1 1 1 C16 ? bmse000476 1 14 1 ? ? 34.433 ? ? ? 1 1 1 C20 ? bmse000476 1 15 1 ? ? 34.255 ? ? ? 1 1 1 C23 ? bmse000476 1 16 1 ? ? 27.156 ? ? ? 1 1 1 C10 ? bmse000476 1 16 1 ? ? 27.156 ? ? ? 1 1 1 C11 ? bmse000476 1 16 1 ? ? 27.156 ? ? ? 1 1 1 C13 ? bmse000476 1 16 1 ? ? 27.156 ? ? ? 1 1 1 C16 ? bmse000476 1 16 1 ? ? 27.156 ? ? ? 1 1 1 C20 ? bmse000476 1 17 1 ? ? 25.471 ? ? ? 1 1 1 C12 ? bmse000476 1 18 1 ? ? 23.749 ? ? ? 1 1 1 C10 ? bmse000476 1 18 1 ? ? 23.749 ? ? ? 1 1 1 C11 ? bmse000476 1 18 1 ? ? 23.749 ? ? ? 1 1 1 C13 ? bmse000476 1 18 1 ? ? 23.749 ? ? ? 1 1 1 C16 ? bmse000476 1 18 1 ? ? 23.749 ? ? ? 1 1 1 C20 ? bmse000476 1 19 1 ? ? 22.055 ? ? ? 1 1 1 C18 ? bmse000476 1 20 1 ? ? 15.895 ? ? ? 1 1 1 C15 ? bmse000476 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000476 1 2 ? ? bmse000476 1 3 ? ? bmse000476 1 4 ? ? bmse000476 1 5 ? ? bmse000476 1 6 ? ? bmse000476 1 7 ? ? bmse000476 1 8 ? ? bmse000476 1 9 ? ? bmse000476 1 10 ? ? bmse000476 1 11 ? ? bmse000476 1 12 ? ? bmse000476 1 13 ? ? bmse000476 1 14 ? ? bmse000476 1 15 ? ? bmse000476 1 16 ? ? bmse000476 1 17 ? ? bmse000476 1 18 ? ? bmse000476 1 19 ? ? bmse000476 1 20 ? ? bmse000476 1 21 ? ? bmse000476 1 22 ? ? bmse000476 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 33.723 ? Height bmse000476 1 2 54.071 ? Height bmse000476 1 3 82.129 ? Height bmse000476 1 4 112.700 ? Height bmse000476 1 5 84.857 ? Height bmse000476 1 6 94.211 ? Height bmse000476 1 7 95.293 ? Height bmse000476 1 8 44.398 ? Height bmse000476 1 9 100.376 ? Height bmse000476 1 10 75.565 ? Height bmse000476 1 11 78.174 ? Height bmse000476 1 12 54.320 ? Height bmse000476 1 13 87.587 ? Height bmse000476 1 14 87.090 ? Height bmse000476 1 15 81.015 ? Height bmse000476 1 16 49.007 ? Height bmse000476 1 17 72.736 ? Height bmse000476 1 18 71.993 ? Height bmse000476 1 19 77.569 ? Height bmse000476 1 20 54.687 ? Height bmse000476 1 21 57.570 ? Height bmse000476 1 22 53.810 ? Height bmse000476 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 212.306 ? bmse000476 1 2 1 143.462 ? bmse000476 1 3 1 124.056 ? bmse000476 1 4 1 74.354 ? bmse000476 1 5 1 66.383 ? bmse000476 1 6 1 59.597 ? bmse000476 1 7 1 52.657 ? bmse000476 1 8 1 46.688 ? bmse000476 1 9 1 44.924 ? bmse000476 1 10 1 41.515 ? bmse000476 1 11 1 39.942 ? bmse000476 1 12 1 39.203 ? bmse000476 1 13 1 34.535 ? bmse000476 1 14 1 34.456 ? bmse000476 1 15 1 34.279 ? bmse000476 1 16 1 34.251 ? bmse000476 1 17 1 27.182 ? bmse000476 1 18 1 25.501 ? bmse000476 1 19 1 23.775 ? bmse000476 1 20 1 22.086 ? bmse000476 1 21 1 15.929 ? bmse000476 1 22 1 15.916 ? bmse000476 1 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000476 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 22123.8938053097 ? ? bmse000476 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000476 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000476 2 2 ? ? bmse000476 2 3 ? ? bmse000476 2 4 ? ? bmse000476 2 5 ? ? bmse000476 2 6 ? ? bmse000476 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 124.042 ? s bmse000476 2 2 1 74.334 ? s bmse000476 2 3 1 66.372 ? s bmse000476 2 4 1 59.576 ? s bmse000476 2 5 1 52.639 ? s bmse000476 2 6 1 34.514 ? s bmse000476 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 124.042 ? ? ? 1 1 1 C17 ? bmse000476 2 2 1 ? ? 74.334 ? ? ? 1 1 1 C22 ? bmse000476 2 3 1 ? ? 66.372 ? ? ? 1 1 1 C9 ? bmse000476 2 4 1 ? ? 59.576 ? ? ? 1 1 1 C4 ? bmse000476 2 5 1 ? ? 52.639 ? ? ? 1 1 1 C6 ? bmse000476 2 6 1 ? ? 34.514 ? ? ? 1 1 1 C5 ? bmse000476 2 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000476 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 22123.8938053097 ? ? bmse000476 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000476 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000476 3 2 ? ? bmse000476 3 3 ? ? bmse000476 3 4 ? ? bmse000476 3 5 ? ? bmse000476 3 6 ? ? bmse000476 3 7 ? ? bmse000476 3 8 ? ? bmse000476 3 9 ? ? bmse000476 3 10 ? ? bmse000476 3 11 ? ? bmse000476 3 12 ? ? bmse000476 3 13 ? ? bmse000476 3 14 ? ? bmse000476 3 15 ? ? bmse000476 3 16 ? ? bmse000476 3 17 ? ? bmse000476 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 ? direction bmse000476 3 2 1 ? direction bmse000476 3 3 1 ? direction bmse000476 3 4 1 ? direction bmse000476 3 5 1 ? direction bmse000476 3 6 -1 ? direction bmse000476 3 7 -1 ? direction bmse000476 3 8 -1 ? direction bmse000476 3 9 1 ? direction bmse000476 3 10 -1 ? direction bmse000476 3 11 -1 ? direction bmse000476 3 12 1 ? direction bmse000476 3 13 -1 ? direction bmse000476 3 14 -1 ? direction bmse000476 3 15 -1 ? direction bmse000476 3 16 1 ? direction bmse000476 3 17 1 ? direction bmse000476 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 124.042 ? s bmse000476 3 2 1 74.334 ? s bmse000476 3 3 1 66.372 ? s bmse000476 3 4 1 59.576 ? s bmse000476 3 5 1 52.639 ? s bmse000476 3 6 1 44.902 ? s bmse000476 3 7 1 41.5 ? s bmse000476 3 8 1 39.926 ? s bmse000476 3 9 1 34.514 ? s bmse000476 3 10 1 34.437 ? s bmse000476 3 11 1 34.261 ? s bmse000476 3 12 1 34.233 ? s bmse000476 3 13 1 27.156 ? s bmse000476 3 14 1 25.477 ? s bmse000476 3 15 1 23.748 ? s bmse000476 3 16 1 22.061 ? s bmse000476 3 17 1 15.898 ? s bmse000476 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 124.042 ? ? ? 1 1 1 C17 ? bmse000476 3 2 1 ? ? 74.334 ? ? ? 1 1 1 C22 ? bmse000476 3 3 1 ? ? 66.372 ? ? ? 1 1 1 C9 ? bmse000476 3 4 1 ? ? 59.576 ? ? ? 1 1 1 C4 ? bmse000476 3 5 1 ? ? 52.639 ? ? ? 1 1 1 C6 ? bmse000476 3 6 1 ? ? 44.902 ? ? ? 1 1 1 C19 ? bmse000476 3 7 1 ? ? 41.5 ? ? ? 1 1 1 C8 ? bmse000476 3 8 1 ? ? 39.926 ? ? ? 1 1 1 C10 ? bmse000476 3 8 1 ? ? 39.926 ? ? ? 1 1 1 C11 ? bmse000476 3 8 1 ? ? 39.926 ? ? ? 1 1 1 C13 ? bmse000476 3 8 1 ? ? 39.926 ? ? ? 1 1 1 C16 ? bmse000476 3 8 1 ? ? 39.926 ? ? ? 1 1 1 C20 ? bmse000476 3 9 1 ? ? 34.514 ? ? ? 1 1 1 C5 ? bmse000476 3 10 1 ? ? 34.437 ? ? ? 1 1 1 C10 ? bmse000476 3 10 1 ? ? 34.437 ? ? ? 1 1 1 C11 ? bmse000476 3 10 1 ? ? 34.437 ? ? ? 1 1 1 C13 ? bmse000476 3 10 1 ? ? 34.437 ? ? ? 1 1 1 C16 ? bmse000476 3 10 1 ? ? 34.437 ? ? ? 1 1 1 C20 ? bmse000476 3 11 1 ? ? 34.261 ? ? ? 1 1 1 C10 ? bmse000476 3 11 1 ? ? 34.261 ? ? ? 1 1 1 C11 ? bmse000476 3 11 1 ? ? 34.261 ? ? ? 1 1 1 C13 ? bmse000476 3 11 1 ? ? 34.261 ? ? ? 1 1 1 C16 ? bmse000476 3 11 1 ? ? 34.261 ? ? ? 1 1 1 C20 ? bmse000476 3 12 1 ? ? 34.233 ? ? ? 1 1 1 C23 ? bmse000476 3 13 1 ? ? 27.156 ? ? ? 1 1 1 C10 ? bmse000476 3 13 1 ? ? 27.156 ? ? ? 1 1 1 C11 ? bmse000476 3 13 1 ? ? 27.156 ? ? ? 1 1 1 C13 ? bmse000476 3 13 1 ? ? 27.156 ? ? ? 1 1 1 C16 ? bmse000476 3 13 1 ? ? 27.156 ? ? ? 1 1 1 C20 ? bmse000476 3 14 1 ? ? 25.477 ? ? ? 1 1 1 C12 ? bmse000476 3 15 1 ? ? 23.748 ? ? ? 1 1 1 C10 ? bmse000476 3 15 1 ? ? 23.748 ? ? ? 1 1 1 C11 ? bmse000476 3 15 1 ? ? 23.748 ? ? ? 1 1 1 C13 ? bmse000476 3 15 1 ? ? 23.748 ? ? ? 1 1 1 C16 ? bmse000476 3 15 1 ? ? 23.748 ? ? ? 1 1 1 C20 ? bmse000476 3 16 1 ? ? 22.061 ? ? ? 1 1 1 C18 ? bmse000476 3 17 1 ? ? 15.898 ? ? ? 1 1 1 C15 ? bmse000476 3 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000476 _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 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000476 4 2 C 13 "Full C" ? 22123.8938053097 ? ? bmse000476 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000476 4 3 $software_3 ? ? bmse000476 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000476 4 2 ? ? bmse000476 4 3 ? ? bmse000476 4 4 ? ? bmse000476 4 5 ? ? bmse000476 4 6 ? ? bmse000476 4 7 ? ? bmse000476 4 8 ? ? bmse000476 4 9 ? ? bmse000476 4 10 ? ? bmse000476 4 11 ? ? bmse000476 4 12 ? ? bmse000476 4 13 ? ? bmse000476 4 14 ? ? bmse000476 4 15 ? ? bmse000476 4 16 ? ? bmse000476 4 17 ? ? bmse000476 4 18 ? ? bmse000476 4 19 ? ? bmse000476 4 20 ? ? bmse000476 4 21 ? ? bmse000476 4 22 ? ? bmse000476 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.346 ? ? bmse000476 4 1 2 123.687 ? ? bmse000476 4 2 1 3.527 ? ? bmse000476 4 2 2 74.147 ? ? bmse000476 4 3 1 2.531 ? ? bmse000476 4 3 2 65.822 ? ? bmse000476 4 4 1 1.151 ? ? bmse000476 4 4 2 59.527 ? ? bmse000476 4 5 1 0.99 ? ? bmse000476 4 5 2 52.554 ? ? bmse000476 4 6 1 2.275 ? ? bmse000476 4 6 2 44.889 ? ? bmse000476 4 7 1 2.057 ? ? bmse000476 4 7 2 41.415 ? ? bmse000476 4 8 1 1.462 ? ? bmse000476 4 8 2 41.405 ? ? bmse000476 4 9 1 1.858 ? ? bmse000476 4 9 2 39.744 ? ? bmse000476 4 10 1 1.102 ? ? bmse000476 4 10 2 39.698 ? ? bmse000476 4 11 1 2.006 ? ? bmse000476 4 11 2 34.381 ? ? bmse000476 4 12 1 1.535 ? ? bmse000476 4 12 2 34.237 ? ? bmse000476 4 13 1 2.128 ? ? bmse000476 4 13 2 33.708 ? ? bmse000476 4 14 1 1.852 ? ? bmse000476 4 14 2 33.784 ? ? bmse000476 4 15 1 1.698 ? ? bmse000476 4 15 2 26.786 ? ? bmse000476 4 16 1 1.249 ? ? bmse000476 4 16 2 26.786 ? ? bmse000476 4 17 1 2.177 ? ? bmse000476 4 17 2 25.381 ? ? bmse000476 4 18 1 1.663 ? ? bmse000476 4 18 2 25.366 ? ? bmse000476 4 19 1 1.632 ? ? bmse000476 4 19 2 23.356 ? ? bmse000476 4 20 1 1.477 ? ? bmse000476 4 20 2 23.326 ? ? bmse000476 4 21 1 1.014 ? ? bmse000476 4 21 2 21.876 ? ? bmse000476 4 22 1 0.634 ? ? bmse000476 4 22 2 15.624 ? ? bmse000476 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 5.346 ? ? ? 1 1 1 H43 ? bmse000476 4 1 2 ? ? 123.687 ? ? ? 1 1 1 C17 ? bmse000476 4 2 1 ? ? 3.527 ? ? ? 1 1 1 H51 ? bmse000476 4 2 2 ? ? 74.147 ? ? ? 1 1 1 C22 ? bmse000476 4 3 1 ? ? 2.531 ? ? ? 1 1 1 H29 ? bmse000476 4 3 2 ? ? 65.822 ? ? ? 1 1 1 C9 ? bmse000476 4 4 1 ? ? 1.151 ? ? ? 1 1 1 H24 ? bmse000476 4 4 1 ? ? 1.151 ? ? ? 1 1 1 H25 ? bmse000476 4 4 1 ? ? 1.151 ? ? ? 1 1 1 H30 ? bmse000476 4 4 1 ? ? 1.151 ? ? ? 1 1 1 H31 ? bmse000476 4 4 1 ? ? 1.151 ? ? ? 1 1 1 H32 ? bmse000476 4 4 1 ? ? 1.151 ? ? ? 1 1 1 H33 ? bmse000476 4 4 1 ? ? 1.151 ? ? ? 1 1 1 H36 ? bmse000476 4 4 1 ? ? 1.151 ? ? ? 1 1 1 H37 ? bmse000476 4 4 1 ? ? 1.151 ? ? ? 1 1 1 H41 ? bmse000476 4 4 1 ? ? 1.151 ? ? ? 1 1 1 H42 ? bmse000476 4 4 1 ? ? 1.151 ? ? ? 1 1 1 H49 ? bmse000476 4 4 1 ? ? 1.151 ? ? ? 1 1 1 H50 ? bmse000476 4 4 2 ? ? 59.527 ? ? ? 1 1 1 C4 ? bmse000476 4 5 1 ? ? 0.99 ? ? ? 1 1 1 H44 ? bmse000476 4 5 1 ? ? 0.99 ? ? ? 1 1 1 H45 ? bmse000476 4 5 1 ? ? 0.99 ? ? ? 1 1 1 H46 ? bmse000476 4 5 1 ? ? 0.99 ? ? ? 1 1 1 H26 ? bmse000476 4 5 2 ? ? 52.554 ? ? ? 1 1 1 C6 ? bmse000476 4 6 1 ? ? 2.275 ? ? ? 1 1 1 H34 ? bmse000476 4 6 1 ? ? 2.275 ? ? ? 1 1 1 H35 ? bmse000476 4 6 1 ? ? 2.275 ? ? ? 1 1 1 H47 ? bmse000476 4 6 1 ? ? 2.275 ? ? ? 1 1 1 H48 ? bmse000476 4 6 2 ? ? 44.889 ? ? ? 1 1 1 C19 "Long range coupling with peak(s) to c22" bmse000476 4 7 1 ? ? 2.057 ? ? ? 1 1 1 H27 ? bmse000476 4 7 1 ? ? 2.057 ? ? ? 1 1 1 H28 ? bmse000476 4 7 2 ? ? 41.415 ? ? ? 1 1 1 C8 ? bmse000476 4 8 1 ? ? 1.462 ? ? ? 1 1 1 H27 ? bmse000476 4 8 1 ? ? 1.462 ? ? ? 1 1 1 H28 ? bmse000476 4 8 1 ? ? 1.462 ? ? ? 1 1 1 H24 ? bmse000476 4 8 1 ? ? 1.462 ? ? ? 1 1 1 H25 ? bmse000476 4 8 1 ? ? 1.462 ? ? ? 1 1 1 H30 ? bmse000476 4 8 1 ? ? 1.462 ? ? ? 1 1 1 H31 ? bmse000476 4 8 1 ? ? 1.462 ? ? ? 1 1 1 H32 ? bmse000476 4 8 1 ? ? 1.462 ? ? ? 1 1 1 H33 ? bmse000476 4 8 1 ? ? 1.462 ? ? ? 1 1 1 H36 ? bmse000476 4 8 1 ? ? 1.462 ? ? ? 1 1 1 H37 ? bmse000476 4 8 1 ? ? 1.462 ? ? ? 1 1 1 H41 ? bmse000476 4 8 1 ? ? 1.462 ? ? ? 1 1 1 H42 ? bmse000476 4 8 1 ? ? 1.462 ? ? ? 1 1 1 H49 ? bmse000476 4 8 1 ? ? 1.462 ? ? ? 1 1 1 H50 ? bmse000476 4 8 2 ? ? 41.405 ? ? ? 1 1 1 C8 ? bmse000476 4 9 1 ? ? 1.858 ? ? ? 1 1 1 H24 ? bmse000476 4 9 1 ? ? 1.858 ? ? ? 1 1 1 H25 ? bmse000476 4 9 1 ? ? 1.858 ? ? ? 1 1 1 H30 ? bmse000476 4 9 1 ? ? 1.858 ? ? ? 1 1 1 H31 ? bmse000476 4 9 1 ? ? 1.858 ? ? ? 1 1 1 H32 ? bmse000476 4 9 1 ? ? 1.858 ? ? ? 1 1 1 H33 ? bmse000476 4 9 1 ? ? 1.858 ? ? ? 1 1 1 H36 ? bmse000476 4 9 1 ? ? 1.858 ? ? ? 1 1 1 H37 ? bmse000476 4 9 1 ? ? 1.858 ? ? ? 1 1 1 H41 ? bmse000476 4 9 1 ? ? 1.858 ? ? ? 1 1 1 H42 ? bmse000476 4 9 1 ? ? 1.858 ? ? ? 1 1 1 H49 ? bmse000476 4 9 1 ? ? 1.858 ? ? ? 1 1 1 H50 ? bmse000476 4 9 2 ? ? 39.744 ? ? ? 1 1 1 C10 ? bmse000476 4 9 2 ? ? 39.744 ? ? ? 1 1 1 C11 ? bmse000476 4 9 2 ? ? 39.744 ? ? ? 1 1 1 C13 ? bmse000476 4 9 2 ? ? 39.744 ? ? ? 1 1 1 C16 ? bmse000476 4 9 2 ? ? 39.744 ? ? ? 1 1 1 C20 ? bmse000476 4 10 1 ? ? 1.102 ? ? ? 1 1 1 H24 ? bmse000476 4 10 1 ? ? 1.102 ? ? ? 1 1 1 H25 ? bmse000476 4 10 1 ? ? 1.102 ? ? ? 1 1 1 H30 ? bmse000476 4 10 1 ? ? 1.102 ? ? ? 1 1 1 H31 ? bmse000476 4 10 1 ? ? 1.102 ? ? ? 1 1 1 H32 ? bmse000476 4 10 1 ? ? 1.102 ? ? ? 1 1 1 H33 ? bmse000476 4 10 1 ? ? 1.102 ? ? ? 1 1 1 H36 ? bmse000476 4 10 1 ? ? 1.102 ? ? ? 1 1 1 H37 ? bmse000476 4 10 1 ? ? 1.102 ? ? ? 1 1 1 H41 ? bmse000476 4 10 1 ? ? 1.102 ? ? ? 1 1 1 H42 ? bmse000476 4 10 1 ? ? 1.102 ? ? ? 1 1 1 H49 ? bmse000476 4 10 1 ? ? 1.102 ? ? ? 1 1 1 H50 ? bmse000476 4 10 2 ? ? 39.698 ? ? ? 1 1 1 C10 ? bmse000476 4 10 2 ? ? 39.698 ? ? ? 1 1 1 C11 ? bmse000476 4 10 2 ? ? 39.698 ? ? ? 1 1 1 C13 ? bmse000476 4 10 2 ? ? 39.698 ? ? ? 1 1 1 C16 ? bmse000476 4 10 2 ? ? 39.698 ? ? ? 1 1 1 C20 ? bmse000476 4 11 1 ? ? 2.006 ? ? ? 1 1 1 H24 ? bmse000476 4 11 1 ? ? 2.006 ? ? ? 1 1 1 H25 ? bmse000476 4 11 1 ? ? 2.006 ? ? ? 1 1 1 H30 ? bmse000476 4 11 1 ? ? 2.006 ? ? ? 1 1 1 H31 ? bmse000476 4 11 1 ? ? 2.006 ? ? ? 1 1 1 H32 ? bmse000476 4 11 1 ? ? 2.006 ? ? ? 1 1 1 H33 ? bmse000476 4 11 1 ? ? 2.006 ? ? ? 1 1 1 H36 ? bmse000476 4 11 1 ? ? 2.006 ? ? ? 1 1 1 H37 ? bmse000476 4 11 1 ? ? 2.006 ? ? ? 1 1 1 H41 ? bmse000476 4 11 1 ? ? 2.006 ? ? ? 1 1 1 H42 ? bmse000476 4 11 1 ? ? 2.006 ? ? ? 1 1 1 H49 ? bmse000476 4 11 1 ? ? 2.006 ? ? ? 1 1 1 H50 ? bmse000476 4 11 2 ? ? 34.381 ? ? ? 1 1 1 C10 ? bmse000476 4 11 2 ? ? 34.381 ? ? ? 1 1 1 C11 ? bmse000476 4 11 2 ? ? 34.381 ? ? ? 1 1 1 C13 ? bmse000476 4 11 2 ? ? 34.381 ? ? ? 1 1 1 C16 ? bmse000476 4 11 2 ? ? 34.381 ? ? ? 1 1 1 C20 ? bmse000476 4 12 1 ? ? 1.535 ? ? ? 1 1 1 H24 ? bmse000476 4 12 1 ? ? 1.535 ? ? ? 1 1 1 H25 ? bmse000476 4 12 1 ? ? 1.535 ? ? ? 1 1 1 H30 ? bmse000476 4 12 1 ? ? 1.535 ? ? ? 1 1 1 H31 ? bmse000476 4 12 1 ? ? 1.535 ? ? ? 1 1 1 H32 ? bmse000476 4 12 1 ? ? 1.535 ? ? ? 1 1 1 H33 ? bmse000476 4 12 1 ? ? 1.535 ? ? ? 1 1 1 H36 ? bmse000476 4 12 1 ? ? 1.535 ? ? ? 1 1 1 H37 ? bmse000476 4 12 1 ? ? 1.535 ? ? ? 1 1 1 H41 ? bmse000476 4 12 1 ? ? 1.535 ? ? ? 1 1 1 H42 ? bmse000476 4 12 1 ? ? 1.535 ? ? ? 1 1 1 H49 ? bmse000476 4 12 1 ? ? 1.535 ? ? ? 1 1 1 H50 ? bmse000476 4 12 2 ? ? 34.237 ? ? ? 1 1 1 C10 ? bmse000476 4 12 2 ? ? 34.237 ? ? ? 1 1 1 C11 ? bmse000476 4 12 2 ? ? 34.237 ? ? ? 1 1 1 C13 ? bmse000476 4 12 2 ? ? 34.237 ? ? ? 1 1 1 C16 ? bmse000476 4 12 2 ? ? 34.237 ? ? ? 1 1 1 C20 ? bmse000476 4 13 1 ? ? 2.128 ? ? ? 1 1 1 H52 ? bmse000476 4 13 1 ? ? 2.128 ? ? ? 1 1 1 H53 ? bmse000476 4 13 1 ? ? 2.128 ? ? ? 1 1 1 H54 ? bmse000476 4 13 2 ? ? 33.708 ? ? ? 1 1 1 C23 ? bmse000476 4 14 1 ? ? 1.852 ? ? ? 1 1 1 H24 ? bmse000476 4 14 1 ? ? 1.852 ? ? ? 1 1 1 H25 ? bmse000476 4 14 1 ? ? 1.852 ? ? ? 1 1 1 H30 ? bmse000476 4 14 1 ? ? 1.852 ? ? ? 1 1 1 H31 ? bmse000476 4 14 1 ? ? 1.852 ? ? ? 1 1 1 H32 ? bmse000476 4 14 1 ? ? 1.852 ? ? ? 1 1 1 H33 ? bmse000476 4 14 1 ? ? 1.852 ? ? ? 1 1 1 H36 ? bmse000476 4 14 1 ? ? 1.852 ? ? ? 1 1 1 H37 ? bmse000476 4 14 1 ? ? 1.852 ? ? ? 1 1 1 H41 ? bmse000476 4 14 1 ? ? 1.852 ? ? ? 1 1 1 H42 ? bmse000476 4 14 1 ? ? 1.852 ? ? ? 1 1 1 H49 ? bmse000476 4 14 1 ? ? 1.852 ? ? ? 1 1 1 H50 ? bmse000476 4 14 2 ? ? 33.784 ? ? ? 1 1 1 C10 ? bmse000476 4 14 2 ? ? 33.784 ? ? ? 1 1 1 C11 ? bmse000476 4 14 2 ? ? 33.784 ? ? ? 1 1 1 C13 ? bmse000476 4 14 2 ? ? 33.784 ? ? ? 1 1 1 C16 ? bmse000476 4 14 2 ? ? 33.784 ? ? ? 1 1 1 C20 ? bmse000476 4 15 1 ? ? 1.698 ? ? ? 1 1 1 H24 ? bmse000476 4 15 1 ? ? 1.698 ? ? ? 1 1 1 H25 ? bmse000476 4 15 1 ? ? 1.698 ? ? ? 1 1 1 H30 ? bmse000476 4 15 1 ? ? 1.698 ? ? ? 1 1 1 H31 ? bmse000476 4 15 1 ? ? 1.698 ? ? ? 1 1 1 H32 ? bmse000476 4 15 1 ? ? 1.698 ? ? ? 1 1 1 H33 ? bmse000476 4 15 1 ? ? 1.698 ? ? ? 1 1 1 H36 ? bmse000476 4 15 1 ? ? 1.698 ? ? ? 1 1 1 H37 ? bmse000476 4 15 1 ? ? 1.698 ? ? ? 1 1 1 H41 ? bmse000476 4 15 1 ? ? 1.698 ? ? ? 1 1 1 H42 ? bmse000476 4 15 1 ? ? 1.698 ? ? ? 1 1 1 H49 ? bmse000476 4 15 1 ? ? 1.698 ? ? ? 1 1 1 H50 ? bmse000476 4 15 2 ? ? 26.786 ? ? ? 1 1 1 C10 ? bmse000476 4 15 2 ? ? 26.786 ? ? ? 1 1 1 C11 ? bmse000476 4 15 2 ? ? 26.786 ? ? ? 1 1 1 C13 ? bmse000476 4 15 2 ? ? 26.786 ? ? ? 1 1 1 C16 ? bmse000476 4 15 2 ? ? 26.786 ? ? ? 1 1 1 C20 ? bmse000476 4 16 1 ? ? 1.249 ? ? ? 1 1 1 H24 ? bmse000476 4 16 1 ? ? 1.249 ? ? ? 1 1 1 H25 ? bmse000476 4 16 1 ? ? 1.249 ? ? ? 1 1 1 H30 ? bmse000476 4 16 1 ? ? 1.249 ? ? ? 1 1 1 H31 ? bmse000476 4 16 1 ? ? 1.249 ? ? ? 1 1 1 H32 ? bmse000476 4 16 1 ? ? 1.249 ? ? ? 1 1 1 H33 ? bmse000476 4 16 1 ? ? 1.249 ? ? ? 1 1 1 H36 ? bmse000476 4 16 1 ? ? 1.249 ? ? ? 1 1 1 H37 ? bmse000476 4 16 1 ? ? 1.249 ? ? ? 1 1 1 H41 ? bmse000476 4 16 1 ? ? 1.249 ? ? ? 1 1 1 H42 ? bmse000476 4 16 1 ? ? 1.249 ? ? ? 1 1 1 H49 ? bmse000476 4 16 1 ? ? 1.249 ? ? ? 1 1 1 H50 ? bmse000476 4 16 2 ? ? 26.786 ? ? ? 1 1 1 C10 ? bmse000476 4 16 2 ? ? 26.786 ? ? ? 1 1 1 C11 ? bmse000476 4 16 2 ? ? 26.786 ? ? ? 1 1 1 C13 ? bmse000476 4 16 2 ? ? 26.786 ? ? ? 1 1 1 C16 ? bmse000476 4 16 2 ? ? 26.786 ? ? ? 1 1 1 C20 ? bmse000476 4 17 1 ? ? 2.177 ? ? ? 1 1 1 H24 ? bmse000476 4 17 1 ? ? 2.177 ? ? ? 1 1 1 H25 ? bmse000476 4 17 1 ? ? 2.177 ? ? ? 1 1 1 H30 ? bmse000476 4 17 1 ? ? 2.177 ? ? ? 1 1 1 H31 ? bmse000476 4 17 1 ? ? 2.177 ? ? ? 1 1 1 H32 ? bmse000476 4 17 1 ? ? 2.177 ? ? ? 1 1 1 H33 ? bmse000476 4 17 1 ? ? 2.177 ? ? ? 1 1 1 H36 ? bmse000476 4 17 1 ? ? 2.177 ? ? ? 1 1 1 H37 ? bmse000476 4 17 1 ? ? 2.177 ? ? ? 1 1 1 H41 ? bmse000476 4 17 1 ? ? 2.177 ? ? ? 1 1 1 H42 ? bmse000476 4 17 1 ? ? 2.177 ? ? ? 1 1 1 H49 ? bmse000476 4 17 1 ? ? 2.177 ? ? ? 1 1 1 H50 ? bmse000476 4 17 2 ? ? 25.381 ? ? ? 1 1 1 C12 "Long range coupling with peak(s) to c9" bmse000476 4 18 1 ? ? 1.663 ? ? ? 1 1 1 H24 ? bmse000476 4 18 1 ? ? 1.663 ? ? ? 1 1 1 H25 ? bmse000476 4 18 1 ? ? 1.663 ? ? ? 1 1 1 H30 ? bmse000476 4 18 1 ? ? 1.663 ? ? ? 1 1 1 H31 ? bmse000476 4 18 1 ? ? 1.663 ? ? ? 1 1 1 H32 ? bmse000476 4 18 1 ? ? 1.663 ? ? ? 1 1 1 H33 ? bmse000476 4 18 1 ? ? 1.663 ? ? ? 1 1 1 H36 ? bmse000476 4 18 1 ? ? 1.663 ? ? ? 1 1 1 H37 ? bmse000476 4 18 1 ? ? 1.663 ? ? ? 1 1 1 H41 ? bmse000476 4 18 1 ? ? 1.663 ? ? ? 1 1 1 H42 ? bmse000476 4 18 1 ? ? 1.663 ? ? ? 1 1 1 H49 ? bmse000476 4 18 1 ? ? 1.663 ? ? ? 1 1 1 H50 ? bmse000476 4 18 2 ? ? 25.366 ? ? ? 1 1 1 C12 ? bmse000476 4 19 1 ? ? 1.632 ? ? ? 1 1 1 H24 ? bmse000476 4 19 1 ? ? 1.632 ? ? ? 1 1 1 H25 ? bmse000476 4 19 1 ? ? 1.632 ? ? ? 1 1 1 H30 ? bmse000476 4 19 1 ? ? 1.632 ? ? ? 1 1 1 H31 ? bmse000476 4 19 1 ? ? 1.632 ? ? ? 1 1 1 H32 ? bmse000476 4 19 1 ? ? 1.632 ? ? ?