data_bmse000852 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000852 _Entry.Title petroselinic_acid _Entry.Version_type update _Entry.Submission_date 2011-11-02 _Entry.Accession_date 2011-11-02 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-11-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.7 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name petroselinic_acid 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 Francisca Jofre ? ? ? bmse000852 2 Mark Anderson ? E. ? bmse000852 3 John Markley ? L. ? bmse000852 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 Facility at Madison" NMRFAM bmse000852 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000852 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000852 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 128 bmse000852 "1H chemical shifts" 0 bmse000852 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-11-02 2011-11-02 original BMRB "Original spectra from MMC" bmse000852 2 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000852 3 2011-12-16 2011-12-16 update BMRB "Standardized solvent" bmse000852 4 2012-02-03 2012-02-03 update BMRB "removed existing spectral peaks" bmse000852 5 2012-02-03 2012-02-03 update BMRB "Updating or adding transitions and assignments - again" bmse000852 6 2012-03-19 2012-03-19 update BMRB "removed existing assignments, existing spectral peaks" bmse000852 7 2012-03-19 2012-03-19 update BMRB "Updating or adding transitions and assignments - again" bmse000852 8 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000852 9 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 126596892 to database loop" bmse000852 10 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000852 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000852 _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. ? bmse000852 1 2 T. Barrett T. ? ? bmse000852 1 3 D. Benson D. A. ? bmse000852 1 4 S. Bryant S. H. ? bmse000852 1 5 K. Canese K. ? ? bmse000852 1 6 V. Chetvenin V. ? ? bmse000852 1 7 D. Church D. M. ? bmse000852 1 8 M. DiCuccio M. ? ? bmse000852 1 9 R. Edgar R. ? ? bmse000852 1 10 S. Federhen S. ? ? bmse000852 1 11 L. Geer L. Y. ? bmse000852 1 12 W. Helmberg W. ? ? bmse000852 1 13 Y. Kapustin Y. ? ? bmse000852 1 14 D. Kenton D. L. ? bmse000852 1 15 O. Khovayko O. ? ? bmse000852 1 16 D. Lipman D. J. ? bmse000852 1 17 T. Madden T. L. ? bmse000852 1 18 D. Maglott D. R. ? bmse000852 1 19 J. Ostell J. ? ? bmse000852 1 20 K. Pruitt K. D. ? bmse000852 1 21 G. Schuler G. D. ? bmse000852 1 22 L. Schriml L. M. ? bmse000852 1 23 E. Sequeira E. ? ? bmse000852 1 24 S. Sherry S. T. ? bmse000852 1 25 K. Sirotkin K. ? ? bmse000852 1 26 A. Souvorov A. ? ? bmse000852 1 27 G. Starchenko G. ? ? bmse000852 1 28 T. Suzek T. O. ? bmse000852 1 29 R. Tatusov R. ? ? bmse000852 1 30 T. Tatusova T. A. ? bmse000852 1 31 L. Bagner L. ? ? bmse000852 1 32 E. Yaschenko E. ? ? bmse000852 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000852 _Assembly.ID 1 _Assembly.Name 'Petroselinic acid' _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 "Petroselinic acid" 1 $Petroselinic-acid yes native no no ? ? ? bmse000852 1 stop_ save_ save_Petroselinic-acid _Entity.Sf_category entity _Entity.Sf_framecode Petroselinic-acid _Entity.Entry_ID bmse000852 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'Petroselinic acid' _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 bmse000852 1 stop_ save_ 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 bmse000852 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Petroselinic-acid . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000852 1 stop_ save_ 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 bmse000852 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Petroselinic-acid . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000852 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000852 _Chem_comp.ID 1 _Chem_comp.Name 'Petroselinic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000852 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12- ; _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 no _Chem_comp.Aromatic no _Chem_comp.Formula 'C18 H34 O2' _Chem_comp.Formula_weight 282.46136 _Chem_comp.Formula_mono_iso_wt_nat 282.2558803356 _Chem_comp.Formula_mono_iso_wt_13C 300.316267416 _Chem_comp.Formula_mono_iso_wt_15N 282.2558803356 _Chem_comp.Formula_mono_iso_wt_13C_15N 300.316267416 _Chem_comp.Image_file_name standards/petroselinic_acid/lit/5281125.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/petroselinic_acid/lit/5281125.mol _Chem_comp.Struct_file_format MDL _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 "Petroselinic acid" synonym bmse000852 1 "cis-petroselinic acid" synonym bmse000852 1 Petroseleninsaeure synonym bmse000852 1 "(6Z)-Octadecenoic acid" synonym bmse000852 1 "cis-omega-12-octadecenoic acid" synonym bmse000852 1 Octadec-6c-ensaere synonym bmse000852 1 "cis-Delta(6)-octadecenoic acid" synonym bmse000852 1 "cis-6-Octadecenoic acid" synonym bmse000852 1 "(Z)-6-octadecenoic acid" synonym bmse000852 1 "(6Z)-petroselinic acid" synonym bmse000852 1 "(6Z)-6-Octadecenoic acid" synonym bmse000852 1 Petroselinsaeure synonym bmse000852 1 "(6Z)-octadec-6-enoic acid" synonym bmse000852 1 "cis-octadec-6-enoic acid" synonym bmse000852 1 "6-Octadecenoic acid, (Z)-" synonym bmse000852 1 ; Petroselinic acid; Petroselic acid; 5-heptadecylene-1-carboxylic acid; delta-5-octadecylenic acid; cis-6-octadecenoic acid; C18:1n-12 ; synonym bmse000852 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 "(Z)-octadec-6-enoic acid" PUBCHEM_IUPAC_NAME bmse000852 1 "petroselinic acid" PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000852 1 "(Z)-octadec-6-enoic acid" PUBCHEM_IUPAC_OPENEYE_NAME bmse000852 1 "(Z)-6-octadecenoic acid" PUBCHEM_IUPAC_CAS_NAME bmse000852 1 "(Z)-octadec-6-enoic acid" PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000852 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCCCCCCC=CCCCCC(=O)O bmse000852 1 isomeric CCCCCCCCCCC/C=C\CCCCC(=O)O bmse000852 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 ? ? ? ? 2.5369 -4.1900 bmse000852 1 O2 O ? ? ? ? 3.4030 -2.6900 bmse000852 1 C3 C ? ? ? ? 10.3312 0.3100 bmse000852 1 C4 C ? ? ? ? 11.1972 0.8100 bmse000852 1 C5 C ? ? ? ? 10.3312 -0.6900 bmse000852 1 C6 C ? ? ? ? 11.1972 1.8100 bmse000852 1 C7 C ? ? ? ? 9.4651 -1.1900 bmse000852 1 C8 C ? ? ? ? 12.0632 2.3100 bmse000852 1 C9 C ? ? ? ? 9.4651 -2.1900 bmse000852 1 C10 C ? ? ? ? 12.0632 3.3100 bmse000852 1 C11 C ? ? ? ? 8.5991 -2.6900 bmse000852 1 C12 C ? ? ? ? 12.9292 3.8100 bmse000852 1 C13 C ? ? ? ? 8.5991 -3.6900 bmse000852 1 C14 C ? ? ? ? 6.8671 -3.6900 bmse000852 1 C15 C ? ? ? ? 6.0010 -4.1900 bmse000852 1 C16 C ? ? ? ? 12.9292 4.8100 bmse000852 1 C17 C ? ? ? ? 7.7331 -4.1900 bmse000852 1 C18 C ? ? ? ? 5.1350 -3.6900 bmse000852 1 C19 C ? ? ? ? 4.2690 -4.1900 bmse000852 1 C20 C ? ? ? ? 3.4030 -3.6900 bmse000852 1 H21 H ? ? ? ? 10.1191 0.8926 bmse000852 1 H22 H ? ? ? ? 9.7206 0.2023 bmse000852 1 H23 H ? ? ? ? 11.4092 0.2274 bmse000852 1 H24 H ? ? ? ? 11.8078 0.9177 bmse000852 1 H25 H ? ? ? ? 10.5432 -1.2726 bmse000852 1 H26 H ? ? ? ? 10.9417 -0.5823 bmse000852 1 H27 H ? ? ? ? 10.9851 2.3926 bmse000852 1 H28 H ? ? ? ? 10.5866 1.7023 bmse000852 1 H29 H ? ? ? ? 9.2531 -0.6074 bmse000852 1 H30 H ? ? ? ? 8.8546 -1.2977 bmse000852 1 H31 H ? ? ? ? 12.2753 1.7274 bmse000852 1 H32 H ? ? ? ? 12.6738 2.4177 bmse000852 1 H33 H ? ? ? ? 9.6772 -2.7726 bmse000852 1 H34 H ? ? ? ? 10.0757 -2.0823 bmse000852 1 H35 H ? ? ? ? 11.8512 3.8926 bmse000852 1 H36 H ? ? ? ? 11.4526 3.2023 bmse000852 1 H37 H ? ? ? ? 8.3871 -2.1074 bmse000852 1 H38 H ? ? ? ? 7.9885 -2.7977 bmse000852 1 H39 H ? ? ? ? 13.1413 3.2274 bmse000852 1 H40 H ? ? ? ? 13.5398 3.9177 bmse000852 1 H41 H ? ? ? ? 9.1360 -4.0000 bmse000852 1 H42 H ? ? ? ? 7.2656 -3.2151 bmse000852 1 H43 H ? ? ? ? 6.4685 -3.2151 bmse000852 1 H44 H ? ? ? ? 5.6025 -4.6650 bmse000852 1 H45 H ? ? ? ? 6.3996 -4.6650 bmse000852 1 H46 H ? ? ? ? 13.5492 4.8100 bmse000852 1 H47 H ? ? ? ? 12.9292 5.4300 bmse000852 1 H48 H ? ? ? ? 12.3092 4.8100 bmse000852 1 H49 H ? ? ? ? 7.7331 -4.8100 bmse000852 1 H50 H ? ? ? ? 5.5335 -3.2151 bmse000852 1 H51 H ? ? ? ? 4.7365 -3.2151 bmse000852 1 H52 H ? ? ? ? 3.8705 -4.6650 bmse000852 1 H53 H ? ? ? ? 4.6675 -4.6650 bmse000852 1 H54 H ? ? ? ? 2.0000 -3.8800 bmse000852 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 ? bmse000852 1 O2 O2 ? bmse000852 1 C3 C3 ? bmse000852 1 C4 C4 ? bmse000852 1 C5 C5 ? bmse000852 1 C6 C6 ? bmse000852 1 C7 C7 ? bmse000852 1 C8 C8 ? bmse000852 1 C9 C9 ? bmse000852 1 C10 C10 ? bmse000852 1 C11 C11 ? bmse000852 1 C12 C12 ? bmse000852 1 C13 C13 ? bmse000852 1 C14 C14 ? bmse000852 1 C15 C15 ? bmse000852 1 C16 C16 ? bmse000852 1 C17 C17 ? bmse000852 1 C18 C18 ? bmse000852 1 C19 C19 ? bmse000852 1 C20 C20 ? bmse000852 1 H21 H21 ? bmse000852 1 H22 H22 ? bmse000852 1 H23 H23 ? bmse000852 1 H24 H24 ? bmse000852 1 H25 H25 ? bmse000852 1 H26 H26 ? bmse000852 1 H27 H27 ? bmse000852 1 H28 H28 ? bmse000852 1 H29 H29 ? bmse000852 1 H30 H30 ? bmse000852 1 H31 H31 ? bmse000852 1 H32 H32 ? bmse000852 1 H33 H33 ? bmse000852 1 H34 H34 ? bmse000852 1 H35 H35 ? bmse000852 1 H36 H36 ? bmse000852 1 H37 H37 ? bmse000852 1 H38 H38 ? bmse000852 1 H39 H39 ? bmse000852 1 H40 H40 ? bmse000852 1 H41 H41 ? bmse000852 1 H42 H42 ? bmse000852 1 H43 H43 ? bmse000852 1 H44 H44 ? bmse000852 1 H45 H45 ? bmse000852 1 H46 H46 ? bmse000852 1 H47 H47 ? bmse000852 1 H48 H48 ? bmse000852 1 H49 H49 ? bmse000852 1 H50 H50 ? bmse000852 1 H51 H51 ? bmse000852 1 H52 H52 ? bmse000852 1 H53 H53 ? bmse000852 1 H54 H54 ? bmse000852 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 O1 C20 ? bmse000852 1 2 covalent SING O1 H54 ? bmse000852 1 3 covalent DOUB O2 C20 ? bmse000852 1 4 covalent SING C3 C4 ? bmse000852 1 5 covalent SING C3 C5 ? bmse000852 1 6 covalent SING C3 H21 ? bmse000852 1 7 covalent SING C3 H22 ? bmse000852 1 8 covalent SING C4 C6 ? bmse000852 1 9 covalent SING C4 H23 ? bmse000852 1 10 covalent SING C4 H24 ? bmse000852 1 11 covalent SING C5 C7 ? bmse000852 1 12 covalent SING C5 H25 ? bmse000852 1 13 covalent SING C5 H26 ? bmse000852 1 14 covalent SING C6 C8 ? bmse000852 1 15 covalent SING C6 H27 ? bmse000852 1 16 covalent SING C6 H28 ? bmse000852 1 17 covalent SING C7 C9 ? bmse000852 1 18 covalent SING C7 H29 ? bmse000852 1 19 covalent SING C7 H30 ? bmse000852 1 20 covalent SING C8 C10 ? bmse000852 1 21 covalent SING C8 H31 ? bmse000852 1 22 covalent SING C8 H32 ? bmse000852 1 23 covalent SING C9 C11 ? bmse000852 1 24 covalent SING C9 H33 ? bmse000852 1 25 covalent SING C9 H34 ? bmse000852 1 26 covalent SING C10 C12 ? bmse000852 1 27 covalent SING C10 H35 ? bmse000852 1 28 covalent SING C10 H36 ? bmse000852 1 29 covalent SING C11 C13 ? bmse000852 1 30 covalent SING C11 H37 ? bmse000852 1 31 covalent SING C11 H38 ? bmse000852 1 32 covalent SING C12 C16 ? bmse000852 1 33 covalent SING C12 H39 ? bmse000852 1 34 covalent SING C12 H40 ? bmse000852 1 35 covalent DOUB C13 C17 ? bmse000852 1 36 covalent SING C13 H41 ? bmse000852 1 37 covalent SING C14 C15 ? bmse000852 1 38 covalent SING C14 C17 ? bmse000852 1 39 covalent SING C14 H42 ? bmse000852 1 40 covalent SING C14 H43 ? bmse000852 1 41 covalent SING C15 C18 ? bmse000852 1 42 covalent SING C15 H44 ? bmse000852 1 43 covalent SING C15 H45 ? bmse000852 1 44 covalent SING C16 H46 ? bmse000852 1 45 covalent SING C16 H47 ? bmse000852 1 46 covalent SING C16 H48 ? bmse000852 1 47 covalent SING C17 H49 ? bmse000852 1 48 covalent SING C18 C19 ? bmse000852 1 49 covalent SING C18 H50 ? bmse000852 1 50 covalent SING C18 H51 ? bmse000852 1 51 covalent SING C19 C20 ? bmse000852 1 52 covalent SING C19 H52 ? bmse000852 1 53 covalent SING C19 H53 ? bmse000852 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 126596892 sid ? "Petroselinic acid" ? "matching entry" ? bmse000852 1 yes PubChem 5281125 cid ? "Petroselinic acid" ? "matching entry" ? bmse000852 1 yes CAS 593-39-5 ? ? "Petroselinic acid" ? "matching entry" ? bmse000852 1 yes PubChem "24898972 " sid ? "Petroselinic acid" ? "matching entry" ? bmse000852 1 yes MMCD cq_05053 ? ? "Petroselinic acid" ? "matching entry" ? bmse000852 1 yes "MDL number" MFCD00046561 ? ? "Petroselinic acid" ? "matching entry" ? bmse000852 1 no PubChem 7849934 sid ? "Petroselinic acid" ? "matching entry" ? bmse000852 1 no PubChem 10528722 sid ? "Petroselinic acid" ? "matching entry" ? bmse000852 1 no PubChem 8144382 sid ? "Petroselinic acid" ? "matching entry" ? bmse000852 1 no PubChem 10559 sid ? "Petroselinic acid" ? "matching entry" ? bmse000852 1 no PubChem "24898972 " sid ? "Petroselinic acid" ? "matching entry" ? bmse000852 1 no PubChem 24898972 sid ? "Petroselinic acid" ? "matching entry" ? bmse000852 1 no "CAS Registry" 593-39-5 "registry number" ? "Petroselinic acid" ? "matching entry" ? bmse000852 1 no Sigma-Aldrich P8750_SIGMA ? ? "Petroselinic acid" ? "matching entry" ? bmse000852 1 no ChEBI CHEBI:28194 ? ? "Petroselinic acid" ? "matching entry" ? bmse000852 1 no LipidMAPS LMFA01030066 ? ? "Petroselinic acid" ? "matching entry" ? bmse000852 1 no KEGG C08363 "compound ID" ? "Petroselinic acid" ? "matching entry" ? bmse000852 1 no "NIST Chemistry WebBook" 3457095772 ? ? "Petroselinic acid" ? "matching entry" ? bmse000852 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 bmse000852 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000852 _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 "Petroselinic acid" "natural abundance" 1 $Petroselinic-acid ? Solute 100 ? ? mM ? sigma "Petroselinic acid sodium salt" ? bmse000852 1 2 methanol "100% deuterated" ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000852 1 3 TMS ? ? ? ? Reference 0.05 ? ? mM ? ? ? ? bmse000852 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 bmse000852 _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 bmse000852 1 temperature 298 ? K bmse000852 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000852 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000852 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000852 1 Processing bmse000852 1 "Data analysis" bmse000852 1 "Peak picking" bmse000852 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000852 _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 bmse000852 _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 ? ? bmse000852 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000852 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000852 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000852 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000852 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000852 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000852 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000852 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/petroselinic_acid/nmr/bmse000852/1H/ "Time-domain (raw spectral data)" ? bmse000852 1 1 standards/petroselinic_acid/nmr/bmse000852/spectra_png/1H/00.png "Spectral image" ? bmse000852 1 1 standards/petroselinic_acid/nmr/bmse000852/spectra_png/1H/01.png "Spectral image" ? bmse000852 1 1 standards/petroselinic_acid/nmr/bmse000852/spectra_png/1H/02.png "Spectral image" ? bmse000852 1 2 standards/petroselinic_acid/nmr/bmse000852/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000852 1 2 standards/petroselinic_acid/nmr/bmse000852/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000852 1 2 standards/petroselinic_acid/nmr/bmse000852/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000852 1 3 standards/petroselinic_acid/nmr/bmse000852/13C/ "Time-domain (raw spectral data)" ? bmse000852 1 3 standards/petroselinic_acid/nmr/bmse000852/spectra_png/13C/00.png "Spectral image" ? bmse000852 1 3 standards/petroselinic_acid/nmr/bmse000852/spectra_png/13C/01.png "Spectral image" ? bmse000852 1 3 standards/petroselinic_acid/nmr/bmse000852/spectra_png/13C/02.png "Spectral image" ? bmse000852 1 3 standards/petroselinic_acid/nmr/bmse000852/spectra_png/13C/03.png "Spectral image" ? bmse000852 1 4 standards/petroselinic_acid/nmr/bmse000852/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000852 1 4 standards/petroselinic_acid/nmr/bmse000852/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000852 1 4 standards/petroselinic_acid/nmr/bmse000852/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000852 1 5 standards/petroselinic_acid/nmr/bmse000852/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000852 1 5 standards/petroselinic_acid/nmr/bmse000852/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000852 1 5 standards/petroselinic_acid/nmr/bmse000852/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000852 1 5 standards/petroselinic_acid/nmr/bmse000852/spectra_png/DEPT_135/02.png "Spectral image" ? bmse000852 1 6 standards/petroselinic_acid/nmr/bmse000852/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000852 1 6 standards/petroselinic_acid/nmr/bmse000852/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000852 1 6 standards/petroselinic_acid/nmr/bmse000852/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000852 1 7 standards/petroselinic_acid/nmr/bmse000852/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000852 1 7 standards/petroselinic_acid/nmr/bmse000852/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000852 1 7 standards/petroselinic_acid/nmr/bmse000852/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000852 1 7 standards/petroselinic_acid/nmr/bmse000852/spectra_png/1H_13C_HMBC/02.png "Spectral image" ? bmse000852 1 8 standards/petroselinic_acid/nmr/bmse000852/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000852 1 8 standards/petroselinic_acid/nmr/bmse000852/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000852 1 8 standards/petroselinic_acid/nmr/bmse000852/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000852 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 bmse000852 _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 TMS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000852 1 C 13 TMS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000852 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 bmse000852 _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.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 bmse000852 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000852 1 3 "1D 13C" 1 $sample_1 bmse000852 1 4 "1D DEPT90" 1 $sample_1 bmse000852 1 5 "1D DEPT135" 1 $sample_1 bmse000852 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000852 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000852 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000852 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_1 ? ? bmse000852 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 33.201 ? ? 4 ? ? ? C3 ? bmse000852 1 2 1 1 1 C3 C 13 31.142 ? ? 4 ? ? ? C3 ? bmse000852 1 3 1 1 1 C3 C 13 31.009 ? ? 4 ? ? ? C3 ? bmse000852 1 4 1 1 1 C3 C 13 30.916 ? ? 4 ? ? ? C3 ? bmse000852 1 5 1 1 1 C3 C 13 30.886 ? ? 4 ? ? ? C3 ? bmse000852 1 6 1 1 1 C3 C 13 30.790 ? ? 4 ? ? ? C3 ? bmse000852 1 7 1 1 1 C3 C 13 30.608 ? ? 4 ? ? ? C3 ? bmse000852 1 8 1 1 1 C3 C 13 30.498 ? ? 4 ? ? ? C3 ? bmse000852 1 9 1 1 1 C3 C 13 28.272 ? ? 4 ? ? ? C3 ? bmse000852 1 10 1 1 1 C3 C 13 23.865 ? ? 4 ? ? ? C3 ? bmse000852 1 11 1 1 1 C4 C 13 33.201 ? ? 4 ? ? ? C4 ? bmse000852 1 12 1 1 1 C4 C 13 31.142 ? ? 4 ? ? ? C4 ? bmse000852 1 13 1 1 1 C4 C 13 31.009 ? ? 4 ? ? ? C4 ? bmse000852 1 14 1 1 1 C4 C 13 30.916 ? ? 4 ? ? ? C4 ? bmse000852 1 15 1 1 1 C4 C 13 30.886 ? ? 4 ? ? ? C4 ? bmse000852 1 16 1 1 1 C4 C 13 30.790 ? ? 4 ? ? ? C4 ? bmse000852 1 17 1 1 1 C4 C 13 30.608 ? ? 4 ? ? ? C4 ? bmse000852 1 18 1 1 1 C4 C 13 30.498 ? ? 4 ? ? ? C4 ? bmse000852 1 19 1 1 1 C4 C 13 28.272 ? ? 4 ? ? ? C4 ? bmse000852 1 20 1 1 1 C4 C 13 23.865 ? ? 4 ? ? ? C4 ? bmse000852 1 21 1 1 1 C5 C 13 33.201 ? ? 4 ? ? ? C5 ? bmse000852 1 22 1 1 1 C5 C 13 31.142 ? ? 4 ? ? ? C5 ? bmse000852 1 23 1 1 1 C5 C 13 31.009 ? ? 4 ? ? ? C5 ? bmse000852 1 24 1 1 1 C5 C 13 30.916 ? ? 4 ? ? ? C5 ? bmse000852 1 25 1 1 1 C5 C 13 30.886 ? ? 4 ? ? ? C5 ? bmse000852 1 26 1 1 1 C5 C 13 30.790 ? ? 4 ? ? ? C5 ? bmse000852 1 27 1 1 1 C5 C 13 30.608 ? ? 4 ? ? ? C5 ? bmse000852 1 28 1 1 1 C5 C 13 30.498 ? ? 4 ? ? ? C5 ? bmse000852 1 29 1 1 1 C5 C 13 28.272 ? ? 4 ? ? ? C5 ? bmse000852 1 30 1 1 1 C5 C 13 23.865 ? ? 4 ? ? ? C5 ? bmse000852 1 31 1 1 1 C6 C 13 33.201 ? ? 4 ? ? ? C6 ? bmse000852 1 32 1 1 1 C6 C 13 31.142 ? ? 4 ? ? ? C6 ? bmse000852 1 33 1 1 1 C6 C 13 31.009 ? ? 4 ? ? ? C6 ? bmse000852 1 34 1 1 1 C6 C 13 30.916 ? ? 4 ? ? ? C6 ? bmse000852 1 35 1 1 1 C6 C 13 30.886 ? ? 4 ? ? ? C6 ? bmse000852 1 36 1 1 1 C6 C 13 30.790 ? ? 4 ? ? ? C6 ? bmse000852 1 37 1 1 1 C6 C 13 30.608 ? ? 4 ? ? ? C6 ? bmse000852 1 38 1 1 1 C6 C 13 30.498 ? ? 4 ? ? ? C6 ? bmse000852 1 39 1 1 1 C6 C 13 28.272 ? ? 4 ? ? ? C6 ? bmse000852 1 40 1 1 1 C6 C 13 23.865 ? ? 4 ? ? ? C6 ? bmse000852 1 41 1 1 1 C7 C 13 33.201 ? ? 4 ? ? ? C7 ? bmse000852 1 42 1 1 1 C7 C 13 31.142 ? ? 4 ? ? ? C7 ? bmse000852 1 43 1 1 1 C7 C 13 31.009 ? ? 4 ? ? ? C7 ? bmse000852 1 44 1 1 1 C7 C 13 30.916 ? ? 4 ? ? ? C7 ? bmse000852 1 45 1 1 1 C7 C 13 30.886 ? ? 4 ? ? ? C7 ? bmse000852 1 46 1 1 1 C7 C 13 30.790 ? ? 4 ? ? ? C7 ? bmse000852 1 47 1 1 1 C7 C 13 30.608 ? ? 4 ? ? ? C7 ? bmse000852 1 48 1 1 1 C7 C 13 30.498 ? ? 4 ? ? ? C7 ? bmse000852 1 49 1 1 1 C7 C 13 28.272 ? ? 4 ? ? ? C7 ? bmse000852 1 50 1 1 1 C7 C 13 23.865 ? ? 4 ? ? ? C7 ? bmse000852 1 51 1 1 1 C8 C 13 33.201 ? ? 4 ? ? ? C8 ? bmse000852 1 52 1 1 1 C8 C 13 31.142 ? ? 4 ? ? ? C8 ? bmse000852 1 53 1 1 1 C8 C 13 31.009 ? ? 4 ? ? ? C8 ? bmse000852 1 54 1 1 1 C8 C 13 30.916 ? ? 4 ? ? ? C8 ? bmse000852 1 55 1 1 1 C8 C 13 30.886 ? ? 4 ? ? ? C8 ? bmse000852 1 56 1 1 1 C8 C 13 30.790 ? ? 4 ? ? ? C8 ? bmse000852 1 57 1 1 1 C8 C 13 30.608 ? ? 4 ? ? ? C8 ? bmse000852 1 58 1 1 1 C8 C 13 30.498 ? ? 4 ? ? ? C8 ? bmse000852 1 59 1 1 1 C8 C 13 28.272 ? ? 4 ? ? ? C8 ? bmse000852 1 60 1 1 1 C8 C 13 23.865 ? ? 4 ? ? ? C8 ? bmse000852 1 61 1 1 1 C9 C 13 33.201 ? ? 4 ? ? ? C9 ? bmse000852 1 62 1 1 1 C9 C 13 31.142 ? ? 4 ? ? ? C9 ? bmse000852 1 63 1 1 1 C9 C 13 31.009 ? ? 4 ? ? ? C9 ? bmse000852 1 64 1 1 1 C9 C 13 30.916 ? ? 4 ? ? ? C9 ? bmse000852 1 65 1 1 1 C9 C 13 30.886 ? ? 4 ? ? ? C9 ? bmse000852 1 66 1 1 1 C9 C 13 30.790 ? ? 4 ? ? ? C9 ? bmse000852 1 67 1 1 1 C9 C 13 30.608 ? ? 4 ? ? ? C9 ? bmse000852 1 68 1 1 1 C9 C 13 30.498 ? ? 4 ? ? ? C9 ? bmse000852 1 69 1 1 1 C9 C 13 28.272 ? ? 4 ? ? ? C9 ? bmse000852 1 70 1 1 1 C9 C 13 23.865 ? ? 4 ? ? ? C9 ? bmse000852 1 71 1 1 1 C10 C 13 33.201 ? ? 4 ? ? ? C10 ? bmse000852 1 72 1 1 1 C10 C 13 31.142 ? ? 4 ? ? ? C10 ? bmse000852 1 73 1 1 1 C10 C 13 31.009 ? ? 4 ? ? ? C10 ? bmse000852 1 74 1 1 1 C10 C 13 30.916 ? ? 4 ? ? ? C10 ? bmse000852 1 75 1 1 1 C10 C 13 30.886 ? ? 4 ? ? ? C10 ? bmse000852 1 76 1 1 1 C10 C 13 30.790 ? ? 4 ? ? ? C10 ? bmse000852 1 77 1 1 1 C10 C 13 30.608 ? ? 4 ? ? ? C10 ? bmse000852 1 78 1 1 1 C10 C 13 30.498 ? ? 4 ? ? ? C10 ? bmse000852 1 79 1 1 1 C10 C 13 28.272 ? ? 4 ? ? ? C10 ? bmse000852 1 80 1 1 1 C10 C 13 23.865 ? ? 4 ? ? ? C10 ? bmse000852 1 81 1 1 1 C11 C 13 33.201 ? ? 4 ? ? ? C11 ? bmse000852 1 82 1 1 1 C11 C 13 31.142 ? ? 4 ? ? ? C11 ? bmse000852 1 83 1 1 1 C11 C 13 31.009 ? ? 4 ? ? ? C11 ? bmse000852 1 84 1 1 1 C11 C 13 30.916 ? ? 4 ? ? ? C11 ? bmse000852 1 85 1 1 1 C11 C 13 30.886 ? ? 4 ? ? ? C11 ? bmse000852 1 86 1 1 1 C11 C 13 30.790 ? ? 4 ? ? ? C11 ? bmse000852 1 87 1 1 1 C11 C 13 30.608 ? ? 4 ? ? ? C11 ? bmse000852 1 88 1 1 1 C11 C 13 30.498 ? ? 4 ? ? ? C11 ? bmse000852 1 89 1 1 1 C11 C 13 28.272 ? ? 4 ? ? ? C11 ? bmse000852 1 90 1 1 1 C11 C 13 23.865 ? ? 4 ? ? ? C11 ? bmse000852 1 91 1 1 1 C12 C 13 33.201 ? ? 4 ? ? ? C12 ? bmse000852 1 92 1 1 1 C12 C 13 31.142 ? ? 4 ? ? ? C12 ? bmse000852 1 93 1 1 1 C12 C 13 31.009 ? ? 4 ? ? ? C12 ? bmse000852 1 94 1 1 1 C12 C 13 30.916 ? ? 4 ? ? ? C12 ? bmse000852 1 95 1 1 1 C12 C 13 30.886 ? ? 4 ? ? ? C12 ? bmse000852 1 96 1 1 1 C12 C 13 30.790 ? ? 4 ? ? ? C12 ? bmse000852 1 97 1 1 1 C12 C 13 30.608 ? ? 4 ? ? ? C12 ? bmse000852 1 98 1 1 1 C12 C 13 30.498 ? ? 4 ? ? ? C12 ? bmse000852 1 99 1 1 1 C12 C 13 28.272 ? ? 4 ? ? ? C12 ? bmse000852 1 100 1 1 1 C12 C 13 23.865 ? ? 4 ? ? ? C12 ? bmse000852 1 101 1 1 1 C13 C 13 130.934 ? ? 4 ? ? ? C13 ? bmse000852 1 102 1 1 1 C13 C 13 130.878 ? ? 4 ? ? ? C13 ? bmse000852 1 103 1 1 1 C14 C 13 33.201 ? ? 4 ? ? ? C14 ? bmse000852 1 104 1 1 1 C14 C 13 31.142 ? ? 4 ? ? ? C14 ? bmse000852 1 105 1 1 1 C14 C 13 31.009 ? ? 4 ? ? ? C14 ? bmse000852 1 106 1 1 1 C14 C 13 30.916 ? ? 4 ? ? ? C14 ? bmse000852 1 107 1 1 1 C14 C 13 30.886 ? ? 4 ? ? ? C14 ? bmse000852 1 108 1 1 1 C14 C 13 30.790 ? ? 4 ? ? ? C14 ? bmse000852 1 109 1 1 1 C14 C 13 30.608 ? ? 4 ? ? ? C14 ? bmse000852 1 110 1 1 1 C14 C 13 30.498 ? ? 4 ? ? ? C14 ? bmse000852 1 111 1 1 1 C14 C 13 28.272 ? ? 4 ? ? ? C14 ? bmse000852 1 112 1 1 1 C14 C 13 23.865 ? ? 4 ? ? ? C14 ? bmse000852 1 113 1 1 1 C15 C 13 33.201 ? ? 4 ? ? ? C15 ? bmse000852 1 114 1 1 1 C15 C 13 31.142 ? ? 4 ? ? ? C15 ? bmse000852 1 115 1 1 1 C15 C 13 31.009 ? ? 4 ? ? ? C15 ? bmse000852 1 116 1 1 1 C15 C 13 30.916 ? ? 4 ? ? ? C15 ? bmse000852 1 117 1 1 1 C15 C 13 30.886 ? ? 4 ? ? ? C15 ? bmse000852 1 118 1 1 1 C15 C 13 30.790 ? ? 4 ? ? ? C15 ? bmse000852 1 119 1 1 1 C15 C 13 30.608 ? ? 4 ? ? ? C15 ? bmse000852 1 120 1 1 1 C15 C 13 30.498 ? ? 4 ? ? ? C15 ? bmse000852 1 121 1 1 1 C15 C 13 28.272 ? ? 4 ? ? ? C15 ? bmse000852 1 122 1 1 1 C15 C 13 23.865 ? ? 4 ? ? ? C15 ? bmse000852 1 123 1 1 1 C16 C 13 14.572 ? ? 1 ? ? ? C16 ? bmse000852 1 124 1 1 1 C17 C 13 130.934 ? ? 4 ? ? ? C17 ? bmse000852 1 125 1 1 1 C17 C 13 130.878 ? ? 4 ? ? ? C17 ? bmse000852 1 126 1 1 1 C18 C 13 27.640 ? ? 1 ? ? ? C18 ? bmse000852 1 127 1 1 1 C19 C 13 39.311 ? ? 1 ? ? ? C19 ? bmse000852 1 128 1 1 1 C20 C 13 183.094 ? ? 1 ? ? ? C20 ? bmse000852 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 1 bmse000852 1 1 11 bmse000852 1 1 21 bmse000852 1 1 31 bmse000852 1 1 41 bmse000852 1 1 51 bmse000852 1 1 61 bmse000852 1 1 71 bmse000852 1 1 81 bmse000852 1 1 91 bmse000852 1 1 103 bmse000852 1 1 113 bmse000852 1 2 2 bmse000852 1 2 12 bmse000852 1 2 22 bmse000852 1 2 32 bmse000852 1 2 42 bmse000852 1 2 52 bmse000852 1 2 62 bmse000852 1 2 72 bmse000852 1 2 82 bmse000852 1 2 92 bmse000852 1 2 104 bmse000852 1 2 114 bmse000852 1 3 3 bmse000852 1 3 13 bmse000852 1 3 23 bmse000852 1 3 33 bmse000852 1 3 43 bmse000852 1 3 53 bmse000852 1 3 63 bmse000852 1 3 73 bmse000852 1 3 83 bmse000852 1 3 93 bmse000852 1 3 105 bmse000852 1 3 115 bmse000852 1 4 4 bmse000852 1 4 14 bmse000852 1 4 24 bmse000852 1 4 34 bmse000852 1 4 44 bmse000852 1 4 54 bmse000852 1 4 64 bmse000852 1 4 74 bmse000852 1 4 84 bmse000852 1 4 94 bmse000852 1 4 106 bmse000852 1 4 116 bmse000852 1 5 5 bmse000852 1 5 15 bmse000852 1 5 25 bmse000852 1 5 35 bmse000852 1 5 45 bmse000852 1 5 55 bmse000852 1 5 65 bmse000852 1 5 75 bmse000852 1 5 85 bmse000852 1 5 95 bmse000852 1 5 107 bmse000852 1 5 117 bmse000852 1 6 6 bmse000852 1 6 16 bmse000852 1 6 26 bmse000852 1 6 36 bmse000852 1 6 46 bmse000852 1 6 56 bmse000852 1 6 66 bmse000852 1 6 76 bmse000852 1 6 86 bmse000852 1 6 96 bmse000852 1 6 108 bmse000852 1 6 118 bmse000852 1 7 7 bmse000852 1 7 17 bmse000852 1 7 27 bmse000852 1 7 37 bmse000852 1 7 47 bmse000852 1 7 57 bmse000852 1 7 67 bmse000852 1 7 77 bmse000852 1 7 87 bmse000852 1 7 97 bmse000852 1 7 109 bmse000852 1 7 119 bmse000852 1 8 8 bmse000852 1 8 18 bmse000852 1 8 28 bmse000852 1 8 38 bmse000852 1 8 48 bmse000852 1 8 58 bmse000852 1 8 68 bmse000852 1 8 78 bmse000852 1 8 88 bmse000852 1 8 98 bmse000852 1 8 110 bmse000852 1 8 120 bmse000852 1 9 9 bmse000852 1 9 19 bmse000852 1 9 29 bmse000852 1 9 39 bmse000852 1 9 49 bmse000852 1 9 59 bmse000852 1 9 69 bmse000852 1 9 79 bmse000852 1 9 89 bmse000852 1 9 99 bmse000852 1 9 111 bmse000852 1 9 121 bmse000852 1 10 10 bmse000852 1 10 20 bmse000852 1 10 30 bmse000852 1 10 40 bmse000852 1 10 50 bmse000852 1 10 60 bmse000852 1 10 70 bmse000852 1 10 80 bmse000852 1 10 90 bmse000852 1 10 100 bmse000852 1 10 112 bmse000852 1 10 122 bmse000852 1 11 101 bmse000852 1 11 124 bmse000852 1 12 102 bmse000852 1 12 125 bmse000852 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 bmse000852 _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" ? 8012.82051282051 ? ? bmse000852 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 1 $software_1 ? ? bmse000852 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000852 1 2 ? ? bmse000852 1 3 ? ? bmse000852 1 4 ? ? bmse000852 1 5 ? ? bmse000852 1 6 ? ? bmse000852 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 2 0.5 integration bmse000852 1 2 2 0.5 integration bmse000852 1 3 4 0.5 integration bmse000852 1 4 2 0.5 integration bmse000852 1 5 20 0.5 integration bmse000852 1 6 3 0.5 integration bmse000852 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.347 ? ? ? m bmse000852 1 2 1 2.157 ? ? ? t bmse000852 1 3 1 2.046 ? ? ? qn bmse000852 1 4 1 1.614 ? ? ? qn bmse000852 1 5 1 1.345 ? ? ? m bmse000852 1 6 1 0.902 ? ? ? t bmse000852 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_assembly_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 ? ? 5.347 ? ? ? 1 1 1 1 H41 ? bmse000852 1 1 1 ? ? 5.347 ? ? ? 1 1 1 1 H49 ? bmse000852 1 2 1 ? ? 2.157 ? ? ? 1 1 1 1 H52 ? bmse000852 1 2 1 ? ? 2.157 ? ? ? 1 1 1 1 H53 ? bmse000852 1 3 1 ? ? 2.046 ? ? ? 1 1 1 1 H21 ? bmse000852 1 3 1 ? ? 2.046 ? ? ? 1 1 1 1 H22 ? bmse000852 1 3 1 ? ? 2.046 ? ? ? 1 1 1 1 H23 ? bmse000852 1 3 1 ? ? 2.046 ? ? ? 1 1 1 1 H24 ? bmse000852 1 3 1 ? ? 2.046 ? ? ? 1 1 1 1 H25 ? bmse000852 1 3 1 ? ? 2.046 ? ? ? 1 1 1 1 H26 ? bmse000852 1 3 1 ? ? 2.046 ? ? ? 1 1 1 1 H27 ? bmse000852 1 3 1 ? ? 2.046 ? ? ? 1 1 1 1 H28 ? bmse000852 1 3 1 ? ? 2.046 ? ? ? 1 1 1 1 H29 ? bmse000852 1 3 1 ? ? 2.046 ? ? ? 1 1 1 1 H30 ? bmse000852 1 3 1 ? ? 2.046 ? ? ? 1 1 1 1 H31 ? bmse000852 1 3 1 ? ? 2.046 ? ? ? 1 1 1 1 H32 ? bmse000852 1 3 1 ? ? 2.046 ? ? ? 1 1 1 1 H33 ? bmse000852 1 3 1 ? ? 2.046 ? ? ? 1 1 1 1 H34 ? bmse000852 1 3 1 ? ? 2.046 ? ? ? 1 1 1 1 H35 ? bmse000852 1 3 1 ? ? 2.046 ? ? ? 1 1 1 1 H36 ? bmse000852 1 3 1 ? ? 2.046 ? ? ? 1 1 1 1 H37 ? bmse000852 1 3 1 ? ? 2.046 ? ? ? 1 1 1 1 H38 ? bmse000852 1 3 1 ? ? 2.046 ? ? ? 1 1 1 1 H39 ? bmse000852 1 3 1 ? ? 2.046 ? ? ? 1 1 1 1 H40 ? bmse000852 1 3 1 ? ? 2.046 ? ? ? 1 1 1 1 H42 ? bmse000852 1 3 1 ? ? 2.046 ? ? ? 1 1 1 1 H43 ? bmse000852 1 3 1 ? ? 2.046 ? ? ? 1 1 1 1 H44 ? bmse000852 1 3 1 ? ? 2.046 ? ? ? 1 1 1 1 H45 ? bmse000852 1 4 1 ? ? 1.614 ? ? ? 1 1 1 1 H50 ? bmse000852 1 4 1 ? ? 1.614 ? ? ? 1 1 1 1 H51 ? bmse000852 1 5 1 ? ? 1.345 ? ? ? 1 1 1 1 H21 ? bmse000852 1 5 1 ? ? 1.345 ? ? ? 1 1 1 1 H22 ? bmse000852 1 5 1 ? ? 1.345 ? ? ? 1 1 1 1 H23 ? bmse000852 1 5 1 ? ? 1.345 ? ? ? 1 1 1 1 H24 ? bmse000852 1 5 1 ? ? 1.345 ? ? ? 1 1 1 1 H25 ? bmse000852 1 5 1 ? ? 1.345 ? ? ? 1 1 1 1 H26 ? bmse000852 1 5 1 ? ? 1.345 ? ? ? 1 1 1 1 H27 ? bmse000852 1 5 1 ? ? 1.345 ? ? ? 1 1 1 1 H28 ? bmse000852 1 5 1 ? ? 1.345 ? ? ? 1 1 1 1 H29 ? bmse000852 1 5 1 ? ? 1.345 ? ? ? 1 1 1 1 H30 ? bmse000852 1 5 1 ? ? 1.345 ? ? ? 1 1 1 1 H31 ? bmse000852 1 5 1 ? ? 1.345 ? ? ? 1 1 1 1 H32 ? bmse000852 1 5 1 ? ? 1.345 ? ? ? 1 1 1 1 H33 ? bmse000852 1 5 1 ? ? 1.345 ? ? ? 1 1 1 1 H34 ? bmse000852 1 5 1 ? ? 1.345 ? ? ? 1 1 1 1 H35 ? bmse000852 1 5 1 ? ? 1.345 ? ? ? 1 1 1 1 H36 ? bmse000852 1 5 1 ? ? 1.345 ? ? ? 1 1 1 1 H37 ? bmse000852 1 5 1 ? ? 1.345 ? ? ? 1 1 1 1 H38 ? bmse000852 1 5 1 ? ? 1.345 ? ? ? 1 1 1 1 H39 ? bmse000852 1 5 1 ? ? 1.345 ? ? ? 1 1 1 1 H40 ? bmse000852 1 5 1 ? ? 1.345 ? ? ? 1 1 1 1 H42 ? bmse000852 1 5 1 ? ? 1.345 ? ? ? 1 1 1 1 H43 ? bmse000852 1 5 1 ? ? 1.345 ? ? ? 1 1 1 1 H44 ? bmse000852 1 5 1 ? ? 1.345 ? ? ? 1 1 1 1 H45 ? bmse000852 1 6 1 ? ? 0.902 ? ? ? 1 1 1 1 H46 ? bmse000852 1 6 1 ? ? 0.902 ? ? ? 1 1 1 1 H47 ? bmse000852 1 6 1 ? ? 0.902 ? ? ? 1 1 1 1 H48 ? bmse000852 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 ? ? bmse000852 1 2 ? ? bmse000852 1 3 ? ? bmse000852 1 4 ? ? bmse000852 1 5 ? ? bmse000852 1 6 ? ? bmse000852 1 7 ? ? bmse000852 1 8 ? ? bmse000852 1 9 ? ? bmse000852 1 10 ? ? bmse000852 1 11 ? ? bmse000852 1 12 ? ? bmse000852 1 13 ? ? bmse000852 1 14 ? ? bmse000852 1 15 ? ? bmse000852 1 16 ? ? bmse000852 1 17 ? ? bmse000852 1 18 ? ? bmse000852 1 19 ? ? bmse000852 1 20 ? ? bmse000852 1 21 ? ? bmse000852 1 22 ? ? bmse000852 1 23 ? ? bmse000852 1 24 ? ? bmse000852 1 25 ? ? bmse000852 1 26 ? ? bmse000852 1 27 ? ? bmse000852 1 28 ? ? bmse000852 1 29 ? ? bmse000852 1 30 ? ? bmse000852 1 31 ? ? bmse000852 1 32 ? ? bmse000852 1 33 ? ? bmse000852 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 0.10 ? Height bmse000852 1 2 0.15 ? Height bmse000852 1 3 0.36 ? Height bmse000852 1 4 1.23 ? Height bmse000852 1 5 1.25 ? Height bmse000852 1 6 0.36 ? Height bmse000852 1 7 0.16 ? Height bmse000852 1 8 0.11 ? Height bmse000852 1 9 1.24 ? Height bmse000852 1 10 1.96 ? Height bmse000852 1 11 1.39 ? Height bmse000852 1 12 0.45 ? Height bmse000852 1 13 1.02 ? Height bmse000852 1 14 1.39 ? Height bmse000852 1 15 1.09 ? Height bmse000852 1 16 0.45 ? Height bmse000852 1 17 0.28 ? Height bmse000852 1 18 0.63 ? Height bmse000852 1 19 1.03 ? Height bmse000852 1 20 0.69 ? Height bmse000852 1 21 0.34 ? Height bmse000852 1 22 0.33 ? Height bmse000852 1 23 0.76 ? Height bmse000852 1 24 1.04 ? Height bmse000852 1 25 0.79 ? Height bmse000852 1 26 0.67 ? Height bmse000852 1 27 0.87 ? Height bmse000852 1 28 1.17 ? Height bmse000852 1 29 1.66 ? Height bmse000852 1 30 15.00 ? Height bmse000852 1 31 1.11 ? Height bmse000852 1 32 2.97 ? Height bmse000852 1 33 1.33 ? Height bmse000852 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 5.3858 ? bmse000852 1 2 1 5.3735 ? bmse000852 1 3 1 5.3637 ? bmse000852 1 4 1 5.3524 ? bmse000852 1 5 1 5.3419 ? bmse000852 1 6 1 5.3306 ? bmse000852 1 7 1 5.3209 ? bmse000852 1 8 1 5.3085 ? bmse000852 1 9 1 2.1723 ? bmse000852 1 10 1 2.1572 ? bmse000852 1 11 1 2.1418 ? bmse000852 1 12 1 2.0761 ? bmse000852 1 13 1 2.0615 ? bmse000852 1 14 1 2.0461 ? bmse000852 1 15 1 2.0308 ? bmse000852 1 16 1 2.0167 ? bmse000852 1 17 1 1.6441 ? bmse000852 1 18 1 1.6289 ? bmse000852 1 19 1 1.6135 ? bmse000852 1 20 1 1.5979 ? bmse000852 1 21 1 1.5827 ? bmse000852 1 22 1 1.4083 ? bmse000852 1 23 1 1.3927 ? bmse000852 1 24 1 1.3779 ? bmse000852 1 25 1 1.3622 ? bmse000852 1 26 1 1.3470 ? bmse000852 1 27 1 1.3391 ? bmse000852 1 28 1 1.3245 ? bmse000852 1 29 1 1.3090 ? bmse000852 1 30 1 1.2901 ? bmse000852 1 31 1 0.9151 ? bmse000852 1 32 1 0.9015 ? bmse000852 1 33 1 0.8873 ? bmse000852 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 bmse000852 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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" ? 29761.9047619048 ? ? bmse000852 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 1 $software_1 ? ? bmse000852 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000852 2 2 ? ? bmse000852 2 3 ? ? bmse000852 2 4 ? ? bmse000852 2 5 ? ? bmse000852 2 6 ? ? bmse000852 2 7 ? ? bmse000852 2 8 ? ? bmse000852 2 9 ? ? bmse000852 2 10 ? ? bmse000852 2 11 ? ? bmse000852 2 12 ? ? bmse000852 2 13 ? ? bmse000852 2 14 ? ? bmse000852 2 15 ? ? bmse000852 2 16 ? ? bmse000852 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 183.094 ? ? ? ? bmse000852 2 2 1 130.934 ? ? ? ? bmse000852 2 3 1 130.878 ? ? ? ? bmse000852 2 4 1 39.311 ? ? ? ? bmse000852 2 5 1 33.201 ? ? ? ? bmse000852 2 6 1 31.142 ? ? ? ? bmse000852 2 7 1 31.009 ? ? ? ? bmse000852 2 8 1 30.916 ? ? ? ? bmse000852 2 9 1 30.886 ? ? ? ? bmse000852 2 10 1 30.790 ? ? ? ? bmse000852 2 11 1 30.608 ? ? ? ? bmse000852 2 12 1 30.498 ? ? ? ? bmse000852 2 13 1 28.272 ? ? ? ? bmse000852 2 14 1 27.640 ? ? ? ? bmse000852 2 15 1 23.865 ? ? ? ? bmse000852 2 16 1 14.572 ? ? ? ? bmse000852 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_assembly_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 ? ? 183.094 ? ? ? 1 1 1 1 C20 ? bmse000852 2 2 1 ? ? 130.934 ? ? ? 1 1 1 1 C13 ? bmse000852 2 2 1 ? ? 130.934 ? ? ? 1 1 1 1 C17 ? bmse000852 2 3 1 ? ? 130.878 ? ? ? 1 1 1 1 C13 ? bmse000852 2 3 1 ? ? 130.878 ? ? ? 1 1 1 1 C17 ? bmse000852 2 4 1 ? ? 39.311 ? ? ? 1 1 1 1 C19 ? bmse000852 2 5 1 ? ? 33.201 ? ? ? 1 1 1 1 C10 ? bmse000852 2 5 1 ? ? 33.201 ? ? ? 1 1 1 1 C11 ? bmse000852 2 5 1 ? ? 33.201 ? ? ? 1 1 1 1 C12 ? bmse000852 2 5 1 ? ? 33.201 ? ? ? 1 1 1 1 C14 ? bmse000852 2 5 1 ? ? 33.201 ? ? ? 1 1 1 1 C15 ? bmse000852 2 5 1 ? ? 33.201 ? ? ? 1 1 1 1 C3 ? bmse000852 2 5 1 ? ? 33.201 ? ? ? 1 1 1 1 C4 ? bmse000852 2 5 1 ? ? 33.201 ? ? ? 1 1 1 1 C5 ? bmse000852 2 5 1 ? ? 33.201 ? ? ? 1 1 1 1 C6 ? bmse000852 2 5 1 ? ? 33.201 ? ? ? 1 1 1 1 C7 ? bmse000852 2 5 1 ? ? 33.201 ? ? ? 1 1 1 1 C8 ? bmse000852 2 5 1 ? ? 33.201 ? ? ? 1 1 1 1 C9 ? bmse000852 2 6 1 ? ? 31.142 ? ? ? 1 1 1 1 C10 ? bmse000852 2 6 1 ? ? 31.142 ? ? ? 1 1 1 1 C11 ? bmse000852 2 6 1 ? ? 31.142 ? ? ? 1 1 1 1 C12 ? bmse000852 2 6 1 ? ? 31.142 ? ? ? 1 1 1 1 C14 ? bmse000852 2 6 1 ? ? 31.142 ? ? ? 1 1 1 1 C15 ? bmse000852 2 6 1 ? ? 31.142 ? ? ? 1 1 1 1 C3 ? bmse000852 2 6 1 ? ? 31.142 ? ? ? 1 1 1 1 C4 ? bmse000852 2 6 1 ? ? 31.142 ? ? ? 1 1 1 1 C5 ? bmse000852 2 6 1 ? ? 31.142 ? ? ? 1 1 1 1 C6 ? bmse000852 2 6 1 ? ? 31.142 ? ? ? 1 1 1 1 C7 ? bmse000852 2 6 1 ? ? 31.142 ? ? ? 1 1 1 1 C8 ? bmse000852 2 6 1 ? ? 31.142 ? ? ? 1 1 1 1 C9 ? bmse000852 2 7 1 ? ? 31.009 ? ? ? 1 1 1 1 C10 ? bmse000852 2 7 1 ? ? 31.009 ? ? ? 1 1 1 1 C11 ? bmse000852 2 7 1 ? ? 31.009 ? ? ? 1 1 1 1 C12 ? bmse000852 2 7 1 ? ? 31.009 ? ? ? 1 1 1 1 C14 ? bmse000852 2 7 1 ? ? 31.009 ? ? ? 1 1 1 1 C15 ? bmse000852 2 7 1 ? ? 31.009 ? ? ? 1 1 1 1 C3 ? bmse000852 2 7 1 ? ? 31.009 ? ? ? 1 1 1 1 C4 ? bmse000852 2 7 1 ? ? 31.009 ? ? ? 1 1 1 1 C5 ? bmse000852 2 7 1 ? ? 31.009 ? ? ? 1 1 1 1 C6 ? bmse000852 2 7 1 ? ? 31.009 ? ? ? 1 1 1 1 C7 ? bmse000852 2 7 1 ? ? 31.009 ? ? ? 1 1 1 1 C8 ? bmse000852 2 7 1 ? ? 31.009 ? ? ? 1 1 1 1 C9 ? bmse000852 2 8 1 ? ? 30.916 ? ? ? 1 1 1 1 C10 ? bmse000852 2 8 1 ? ? 30.916 ? ? ? 1 1 1 1 C11 ? bmse000852 2 8 1 ? ? 30.916 ? ? ? 1 1 1 1 C12 ? bmse000852 2 8 1 ? ? 30.916 ? ? ? 1 1 1 1 C14 ? bmse000852 2 8 1 ? ? 30.916 ? ? ? 1 1 1 1 C15 ? bmse000852 2 8 1 ? ? 30.916 ? ? ? 1 1 1 1 C3 ? bmse000852 2 8 1 ? ? 30.916 ? ? ? 1 1 1 1 C4 ? bmse000852 2 8 1 ? ? 30.916 ? ? ? 1 1 1 1 C5 ? bmse000852 2 8 1 ? ? 30.916 ? ? ? 1 1 1 1 C6 ? bmse000852 2 8 1 ? ? 30.916 ? ? ? 1 1 1 1 C7 ? bmse000852 2 8 1 ? ? 30.916 ? ? ? 1 1 1 1 C8 ? bmse000852 2 8 1 ? ? 30.916 ? ? ? 1 1 1 1 C9 ? bmse000852 2 9 1 ? ? 30.886 ? ? ? 1 1 1 1 C10 ? bmse000852 2 9 1 ? ? 30.886 ? ? ? 1 1 1 1 C11 ? bmse000852 2 9 1 ? ? 30.886 ? ? ? 1 1 1 1 C12 ? bmse000852 2 9 1 ? ? 30.886 ? ? ? 1 1 1 1 C14 ? bmse000852 2 9 1 ? ? 30.886 ? ? ? 1 1 1 1 C15 ? bmse000852 2 9 1 ? ? 30.886 ? ? ? 1 1 1 1 C3 ? bmse000852 2 9 1 ? ? 30.886 ? ? ? 1 1 1 1 C4 ? bmse000852 2 9 1 ? ? 30.886 ? ? ? 1 1 1 1 C5 ? bmse000852 2 9 1 ? ? 30.886 ? ? ? 1 1 1 1 C6 ? bmse000852 2 9 1 ? ? 30.886 ? ? ? 1 1 1 1 C7 ? bmse000852 2 9 1 ? ? 30.886 ? ? ? 1 1 1 1 C8 ? bmse000852 2 9 1 ? ? 30.886 ? ? ? 1 1 1 1 C9 ? bmse000852 2 10 1 ? ? 30.790 ? ? ? 1 1 1 1 C10 ? bmse000852 2 10 1 ? ? 30.790 ? ? ? 1 1 1 1 C11 ? bmse000852 2 10 1 ? ? 30.790 ? ? ? 1 1 1 1 C12 ? bmse000852 2 10 1 ? ? 30.790 ? ? ? 1 1 1 1 C14 ? bmse000852 2 10 1 ? ? 30.790 ? ? ? 1 1 1 1 C15 ? bmse000852 2 10 1 ? ? 30.790 ? ? ? 1 1 1 1 C3 ? bmse000852 2 10 1 ? ? 30.790 ? ? ? 1 1 1 1 C4 ? bmse000852 2 10 1 ? ? 30.790 ? ? ? 1 1 1 1 C5 ? bmse000852 2 10 1 ? ? 30.790 ? ? ? 1 1 1 1 C6 ? bmse000852 2 10 1 ? ? 30.790 ? ? ? 1 1 1 1 C7 ? bmse000852 2 10 1 ? ? 30.790 ? ? ? 1 1 1 1 C8 ? bmse000852 2 10 1 ? ? 30.790 ? ? ? 1 1 1 1 C9 ? bmse000852 2 11 1 ? ? 30.608 ? ? ? 1 1 1 1 C10 ? bmse000852 2 11 1 ? ? 30.608 ? ? ? 1 1 1 1 C11 ? bmse000852 2 11 1 ? ? 30.608 ? ? ? 1 1 1 1 C12 ? bmse000852 2 11 1 ? ? 30.608 ? ? ? 1 1 1 1 C14 ? bmse000852 2 11 1 ? ? 30.608 ? ? ? 1 1 1 1 C15 ? bmse000852 2 11 1 ? ? 30.608 ? ? ? 1 1 1 1 C3 ? bmse000852 2 11 1 ? ? 30.608 ? ? ? 1 1 1 1 C4 ? bmse000852 2 11 1 ? ? 30.608 ? ? ? 1 1 1 1 C5 ? bmse000852 2 11 1 ? ? 30.608 ? ? ? 1 1 1 1 C6 ? bmse000852 2 11 1 ? ? 30.608 ? ? ? 1 1 1 1 C7 ? bmse000852 2 11 1 ? ? 30.608 ? ? ? 1 1 1 1 C8 ? bmse000852 2 11 1 ? ? 30.608 ? ? ? 1 1 1 1 C9 ? bmse000852 2 12 1 ? ? 30.498 ? ? ? 1 1 1 1 C10 ? bmse000852 2 12 1 ? ? 30.498 ? ? ? 1 1 1 1 C11 ? bmse000852 2 12 1 ? ? 30.498 ? ? ? 1 1 1 1 C12 ? bmse000852 2 12 1 ? ? 30.498 ? ? ? 1 1 1 1 C14 ? bmse000852 2 12 1 ? ? 30.498 ? ? ? 1 1 1 1 C15 ? bmse000852 2 12 1 ? ? 30.498 ? ? ? 1 1 1 1 C3 ? bmse000852 2 12 1 ? ? 30.498 ? ? ? 1 1 1 1 C4 ? bmse000852 2 12 1 ? ? 30.498 ? ? ? 1 1 1 1 C5 ? bmse000852 2 12 1 ? ? 30.498 ? ? ? 1 1 1 1 C6 ? bmse000852 2 12 1 ? ? 30.498 ? ? ? 1 1 1 1 C7 ? bmse000852 2 12 1 ? ? 30.498 ? ? ? 1 1 1 1 C8 ? bmse000852 2 12 1 ? ? 30.498 ? ? ? 1 1 1 1 C9 ? bmse000852 2 13 1 ? ? 28.272 ? ? ? 1 1 1 1 C10 ? bmse000852 2 13 1 ? ? 28.272 ? ? ? 1 1 1 1 C11 ? bmse000852 2 13 1 ? ? 28.272 ? ? ? 1 1 1 1 C12 ? bmse000852 2 13 1 ? ? 28.272 ? ? ? 1 1 1 1 C14 ? bmse000852 2 13 1 ? ? 28.272 ? ? ? 1 1 1 1 C15 ? bmse000852 2 13 1 ? ? 28.272 ? ? ? 1 1 1 1 C3 ? bmse000852 2 13 1 ? ? 28.272 ? ? ? 1 1 1 1 C4 ? bmse000852 2 13 1 ? ? 28.272 ? ? ? 1 1 1 1 C5 ? bmse000852 2 13 1 ? ? 28.272 ? ? ? 1 1 1 1 C6 ? bmse000852 2 13 1 ? ? 28.272 ? ? ? 1 1 1 1 C7 ? bmse000852 2 13 1 ? ? 28.272 ? ? ? 1 1 1 1 C8 ? bmse000852 2 13 1 ? ? 28.272 ? ? ? 1 1 1 1 C9 ? bmse000852 2 14 1 ? ? 27.640 ? ? ? 1 1 1 1 C18 ? bmse000852 2 15 1 ? ? 23.865 ? ? ? 1 1 1 1 C10 ? bmse000852 2 15 1 ? ? 23.865 ? ? ? 1 1 1 1 C11 ? bmse000852 2 15 1 ? ? 23.865 ? ? ? 1 1 1 1 C12 ? bmse000852 2 15 1 ? ? 23.865 ? ? ? 1 1 1 1 C14 ? bmse000852 2 15 1 ? ? 23.865 ? ? ? 1 1 1 1 C15 ? bmse000852 2 15 1 ? ? 23.865 ? ? ? 1 1 1 1 C3 ? bmse000852 2 15 1 ? ? 23.865 ? ? ? 1 1 1 1 C4 ? bmse000852 2 15 1 ? ? 23.865 ? ? ? 1 1 1 1 C5 ? bmse000852 2 15 1 ? ? 23.865 ? ? ? 1 1 1 1 C6 ? bmse000852 2 15 1 ? ? 23.865 ? ? ? 1 1 1 1 C7 ? bmse000852 2 15 1 ? ? 23.865 ? ? ? 1 1 1 1 C8 ? bmse000852 2 15 1 ? ? 23.865 ? ? ? 1 1 1 1 C9 ? bmse000852 2 16 1 ? ? 14.572 ? ? ? 1 1 1 1 C16 ? bmse000852 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000852 2 2 ? ? bmse000852 2 3 ? ? bmse000852 2 4 ? ? bmse000852 2 5 ? ? bmse000852 2 6 ? ? bmse000852 2 7 ? ? bmse000852 2 8 ? ? bmse000852 2 9 ? ? bmse000852 2 10 ? ? bmse000852 2 11 ? ? bmse000852 2 12 ? ? bmse000852 2 13 ? ? bmse000852 2 14 ? ? bmse000852 2 15 ? ? bmse000852 2 16 ? ? bmse000852 2 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 0.32 ? Height bmse000852 2 2 0.73 ? Height bmse000852 2 3 0.68 ? Height bmse000852 2 4 0.69 ? Height bmse000852 2 5 0.85 ? Height bmse000852 2 6 0.86 ? Height bmse000852 2 7 0.71 ? Height bmse000852 2 8 0.85 ? Height bmse000852 2 9 1.22 ? Height bmse000852 2 10 0.76 ? Height bmse000852 2 11 0.84 ? Height bmse000852 2 12 0.82 ? Height bmse000852 2 13 1.54 ? Height bmse000852 2 14 0.72 ? Height bmse000852 2 15 0.89 ? Height bmse000852 2 16 0.88 ? Height bmse000852 2 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 1 183.0942 ? bmse000852 2 2 1 130.9339 ? bmse000852 2 3 1 130.8776 ? bmse000852 2 4 1 39.3112 ? bmse000852 2 5 1 33.2011 ? bmse000852 2 6 1 31.1421 ? bmse000852 2 7 1 31.0086 ? bmse000852 2 8 1 30.9162 ? bmse000852 2 9 1 30.8857 ? bmse000852 2 10 1 30.7901 ? bmse000852 2 11 1 30.6082 ? bmse000852 2 12 1 30.4983 ? bmse000852 2 13 1 28.2717 ? bmse000852 2 14 1 27.6399 ? bmse000852 2 15 1 23.8651 ? bmse000852 2 16 1 14.5719 ? bmse000852 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000852 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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" ? 29761.9047619048 ? ? bmse000852 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 1 $software_1 ? ? bmse000852 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000852 3 2 ? ? bmse000852 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 130.93 ? ? ? ? bmse000852 3 2 1 130.88 ? ? ? ? bmse000852 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_assembly_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 ? ? 130.93 ? ? ? 1 1 1 1 C13 ? bmse000852 3 1 1 ? ? 130.93 ? ? ? 1 1 1 1 C17 ? bmse000852 3 2 1 ? ? 130.88 ? ? ? 1 1 1 1 C13 ? bmse000852 3 2 1 ? ? 130.88 ? ? ? 1 1 1 1 C17 ? bmse000852 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000852 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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" ? 20161.2903225806 ? ? bmse000852 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 ? ? bmse000852 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000852 4 2 ? ? bmse000852 4 3 ? ? bmse000852 4 4 ? ? bmse000852 4 5 ? ? bmse000852 4 6 ? ? bmse000852 4 7 ? ? bmse000852 4 8 ? ? bmse000852 4 9 ? ? bmse000852 4 10 ? ? bmse000852 4 11 ? ? bmse000852 4 12 ? ? bmse000852 4 13 ? ? bmse000852 4 14 ? ? bmse000852 4 15 ? ? bmse000852 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 130.933 ? positive ? ? bmse000852 4 2 1 130.877 ? positive ? ? bmse000852 4 3 1 39.310 ? negative ? ? bmse000852 4 4 1 33.199 ? negative ? ? bmse000852 4 5 1 31.140 ? negative ? ? bmse000852 4 6 1 31.007 ? negative ? ? bmse000852 4 7 1 30.914 ? negative ? ? bmse000852 4 8 1 30.888 ? negative ? ? bmse000852 4 9 1 30.790 ? negative ? ? bmse000852 4 10 1 30.608 ? negative ? ? bmse000852 4 11 1 30.496 ? negative ? ? bmse000852 4 12 1 28.270 ? negative ? ? bmse000852 4 13 1 27.639 ? negative ? ? bmse000852 4 14 1 23.864 ? negative ? ? bmse000852 4 15 1 14.571 ? positive ? ? bmse000852 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_assembly_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 ? ? 130.933 ? ? ? 1 1 1 1 C13 ? bmse000852 4 1 1 ? ? 130.933 ? ? ? 1 1 1 1 C17 ? bmse000852 4 2 1 ? ? 130.877 ? ? ? 1 1 1 1 C13 ? bmse000852 4 2 1 ? ? 130.877 ? ? ? 1 1 1 1 C17 ? bmse000852 4 3 1 ? ? 39.310 ? ? ? 1 1 1 1 C19 ? bmse000852 4 4 1 ? ? 33.199 ? ? ? 1 1 1 1 C10 ? bmse000852 4 4 1 ? ? 33.199 ? ? ? 1 1 1 1 C11 ? bmse000852 4 4 1 ? ? 33.199 ? ? ? 1 1 1 1 C12 ? bmse000852 4 4 1 ? ? 33.199 ? ? ? 1 1 1 1 C14 ? bmse000852 4 4 1 ? ? 33.199 ? ? ? 1 1 1 1 C15 ? bmse000852 4 4 1 ? ? 33.199 ? ? ? 1 1 1 1 C3 ? bmse000852 4 4 1 ? ? 33.199 ? ? ? 1 1 1 1 C4 ? bmse000852 4 4 1 ? ? 33.199 ? ? ? 1 1 1 1 C5 ? bmse000852 4 4 1 ? ? 33.199 ? ? ? 1 1 1 1 C6 ? bmse000852 4 4 1 ? ? 33.199 ? ? ? 1 1 1 1 C7 ? bmse000852 4 4 1 ? ? 33.199 ? ? ? 1 1 1 1 C8 ? bmse000852 4 4 1 ? ? 33.199 ? ? ? 1 1 1 1 C9 ? bmse000852 4 5 1 ? ? 31.140 ? ? ? 1 1 1 1 C10 ? bmse000852 4 5 1 ? ? 31.140 ? ? ? 1 1 1 1 C11 ? bmse000852 4 5 1 ? ? 31.140 ? ? ? 1 1 1 1 C12 ? bmse000852 4 5 1 ? ? 31.140 ? ? ? 1 1 1 1 C14 ? bmse000852 4 5 1 ? ? 31.140 ? ? ? 1 1 1 1 C15 ? bmse000852 4 5 1 ? ? 31.140 ? ? ? 1 1 1 1 C3 ? bmse000852 4 5 1 ? ? 31.140 ? ? ? 1 1 1 1 C4 ? bmse000852 4 5 1 ? ? 31.140 ? ? ? 1 1 1 1 C5 ? bmse000852 4 5 1 ? ? 31.140 ? ? ? 1 1 1 1 C6 ? bmse000852 4 5 1 ? ? 31.140 ? ? ? 1 1 1 1 C7 ? bmse000852 4 5 1 ? ? 31.140 ? ? ? 1 1 1 1 C8 ? bmse000852 4 5 1 ? ? 31.140 ? ? ? 1 1 1 1 C9 ? bmse000852 4 6 1 ? ? 31.007 ? ? ? 1 1 1 1 C10 ? bmse000852 4 6 1 ? ? 31.007 ? ? ? 1 1 1 1 C11 ? bmse000852 4 6 1 ? ? 31.007 ? ? ? 1 1 1 1 C12 ? bmse000852 4 6 1 ? ? 31.007 ? ? ? 1 1 1 1 C14 ? bmse000852 4 6 1 ? ? 31.007 ? ? ? 1 1 1 1 C15 ? bmse000852 4 6 1 ? ? 31.007 ? ? ? 1 1 1 1 C3 ? bmse000852 4 6 1 ? ? 31.007 ? ? ? 1 1 1 1 C4 ? bmse000852 4 6 1 ? ? 31.007 ? ? ? 1 1 1 1 C5 ? bmse000852 4 6 1 ? ? 31.007 ? ? ? 1 1 1 1 C6 ? bmse000852 4 6 1 ? ? 31.007 ? ? ? 1 1 1 1 C7 ? bmse000852 4 6 1 ? ? 31.007 ? ? ? 1 1 1 1 C8 ? bmse000852 4 6 1 ? ? 31.007 ? ? ? 1 1 1 1 C9 ? bmse000852 4 7 1 ? ? 30.914 ? ? ? 1 1 1 1 C10 ? bmse000852 4 7 1 ? ? 30.914 ? ? ? 1 1 1 1 C11 ? bmse000852 4 7 1 ? ? 30.914 ? ? ? 1 1 1 1 C12 ? bmse000852 4 7 1 ? ? 30.914 ? ? ? 1 1 1 1 C14 ? bmse000852 4 7 1 ? ? 30.914 ? ? ? 1 1 1 1 C15 ? bmse000852 4 7 1 ? ? 30.914 ? ? ? 1 1 1 1 C3 ? bmse000852 4 7 1 ? ? 30.914 ? ? ? 1 1 1 1 C4 ? bmse000852 4 7 1 ? ? 30.914 ? ? ? 1 1 1 1 C5 ? bmse000852 4 7 1 ? ? 30.914 ? ? ? 1 1 1 1 C6 ? bmse000852 4 7 1 ? ? 30.914 ? ? ? 1 1 1 1 C7 ? bmse000852 4 7 1 ? ? 30.914 ? ? ? 1 1 1 1 C8 ? bmse000852 4 7 1 ? ? 30.914 ? ? ? 1 1 1 1 C9 ? bmse000852 4 8 1 ? ? 30.888 ? ? ? 1 1 1 1 C10 ? bmse000852 4 8 1 ? ? 30.888 ? ? ? 1 1 1 1 C11 ? bmse000852 4 8 1 ? ? 30.888 ? ? ? 1 1 1 1 C12 ? bmse000852 4 8 1 ? ? 30.888 ? ? ? 1 1 1 1 C14 ? bmse000852 4 8 1 ? ? 30.888 ? ? ? 1 1 1 1 C15 ? bmse000852 4 8 1 ? ? 30.888 ? ? ? 1 1 1 1 C3 ? bmse000852 4 8 1 ? ? 30.888 ? ? ? 1 1 1 1 C4 ? bmse000852 4 8 1 ? ? 30.888 ? ? ? 1 1 1 1 C5 ? bmse000852 4 8 1 ? ? 30.888 ? ? ? 1 1 1 1 C6 ? bmse000852 4 8 1 ? ? 30.888 ? ? ? 1 1 1 1 C7 ? bmse000852 4 8 1 ? ? 30.888 ? ? ? 1 1 1 1 C8 ? bmse000852 4 8 1 ? ? 30.888 ? ? ? 1 1 1 1 C9 ? bmse000852 4 9 1 ? ? 30.790 ? ? ? 1 1 1 1 C10 ? bmse000852 4 9 1 ? ? 30.790 ? ? ? 1 1 1 1 C11 ? bmse000852 4 9 1 ? ? 30.790 ? ? ? 1 1 1 1 C12 ? bmse000852 4 9 1 ? ? 30.790 ? ? ? 1 1 1 1 C14 ? bmse000852 4 9 1 ? ? 30.790 ? ? ? 1 1 1 1 C15 ? bmse000852 4 9 1 ? ? 30.790 ? ? ? 1 1 1 1 C3 ? bmse000852 4 9 1 ? ? 30.790 ? ? ? 1 1 1 1 C4 ? bmse000852 4 9 1 ? ? 30.790 ? ? ? 1 1 1 1 C5 ? bmse000852 4 9 1 ? ? 30.790 ? ? ? 1 1 1 1 C6 ? bmse000852 4 9 1 ? ? 30.790 ? ? ? 1 1 1 1 C7 ? bmse000852 4 9 1 ? ? 30.790 ? ? ? 1 1 1 1 C8 ? bmse000852 4 9 1 ? ? 30.790 ? ? ? 1 1 1 1 C9 ? bmse000852 4 10 1 ? ? 30.608 ? ? ? 1 1 1 1 C10 ? bmse000852 4 10 1 ? ? 30.608 ? ? ? 1 1 1 1 C11 ? bmse000852 4 10 1 ? ? 30.608 ? ? ? 1 1 1 1 C12 ? bmse000852 4 10 1 ? ? 30.608 ? ? ? 1 1 1 1 C14 ? bmse000852 4 10 1 ? ? 30.608 ? ? ? 1 1 1 1 C15 ? bmse000852 4 10 1 ? ? 30.608 ? ? ? 1 1 1 1 C3 ? bmse000852 4 10 1 ? ? 30.608 ? ? ? 1 1 1 1 C4 ? bmse000852 4 10 1 ? ? 30.608 ? ? ? 1 1 1 1 C5 ? bmse000852 4 10 1 ? ? 30.608 ? ? ? 1 1 1 1 C6 ? bmse000852 4 10 1 ? ? 30.608 ? ? ? 1 1 1 1 C7 ? bmse000852 4 10 1 ? ? 30.608 ? ? ? 1 1 1 1 C8 ? bmse000852 4 10 1 ? ? 30.608 ? ? ? 1 1 1 1 C9 ? bmse000852 4 11 1 ? ? 30.496 ? ? ? 1 1 1 1 C10 ? bmse000852 4 11 1 ? ? 30.496 ? ? ? 1 1 1 1 C11 ? bmse000852 4 11 1 ? ? 30.496 ? ? ? 1 1 1 1 C12 ? bmse000852 4 11 1 ? ? 30.496 ? ? ? 1 1 1 1 C14 ? bmse000852 4 11 1 ? ? 30.496 ? ? ? 1 1 1 1 C15 ? bmse000852 4 11 1 ? ? 30.496 ? ? ? 1 1 1 1 C3 ? bmse000852 4 11 1 ? ? 30.496 ? ? ? 1 1 1 1 C4 ? bmse000852 4 11 1 ? ? 30.496 ? ? ? 1 1 1 1 C5 ? bmse000852 4 11 1 ? ? 30.496 ? ? ? 1 1 1 1 C6 ? bmse000852 4 11 1 ? ? 30.496 ? ? ? 1 1 1 1 C7 ? bmse000852 4 11 1 ? ? 30.496 ? ? ? 1 1 1 1 C8 ? bmse000852 4 11 1 ? ? 30.496 ? ? ? 1 1 1 1 C9 ? bmse000852 4 12 1 ? ? 28.270 ? ? ? 1 1 1 1 C10 ? bmse000852 4 12 1 ? ? 28.270 ? ? ? 1 1 1 1 C11 ? bmse000852 4 12 1 ? ? 28.270 ? ? ? 1 1 1 1 C12 ? bmse000852 4 12 1 ? ? 28.270 ? ? ? 1 1 1 1 C14 ? bmse000852 4 12 1 ? ? 28.270 ? ? ? 1 1 1 1 C15 ? bmse000852 4 12 1 ? ? 28.270 ? ? ? 1 1 1 1 C3 ? bmse000852 4 12 1 ? ? 28.270 ? ? ? 1 1 1 1 C4 ? bmse000852 4 12 1 ? ? 28.270 ? ? ? 1 1 1 1 C5 ? bmse000852 4 12 1 ? ? 28.270 ? ? ? 1 1 1 1 C6 ? bmse000852 4 12 1 ? ? 28.270 ? ? ? 1 1 1 1 C7 ? bmse000852 4 12 1 ? ? 28.270 ? ? ? 1 1 1 1 C8 ? bmse000852 4 12 1 ? ? 28.270 ? ? ? 1 1 1 1 C9 ? bmse000852 4 13 1 ? ? 27.639 ? ? ? 1 1 1 1 C18 ? bmse000852 4 14 1 ? ? 23.864 ? ? ? 1 1 1 1 C10 ? bmse000852 4 14 1 ? ? 23.864 ? ? ? 1 1 1 1 C11 ? bmse000852 4 14 1 ? ? 23.864 ? ? ? 1 1 1 1 C12 ? bmse000852 4 14 1 ? ? 23.864 ? ? ? 1 1 1 1 C14 ? bmse000852 4 14 1 ? ? 23.864 ? ? ? 1 1 1 1 C15 ? bmse000852 4 14 1 ? ? 23.864 ? ? ? 1 1 1 1 C3 ? bmse000852 4 14 1 ? ? 23.864 ? ? ? 1 1 1 1 C4 ? bmse000852 4 14 1 ? ? 23.864 ? ? ? 1 1 1 1 C5 ? bmse000852 4 14 1 ? ? 23.864 ? ? ? 1 1 1 1 C6 ? bmse000852 4 14 1 ? ? 23.864 ? ? ? 1 1 1 1 C7 ? bmse000852 4 14 1 ? ? 23.864 ? ? ? 1 1 1 1 C8 ? bmse000852 4 14 1 ? ? 23.864 ? ? ? 1 1 1 1 C9 ? bmse000852 4 15 1 ? ? 14.571 ? ? ? 1 1 1 1 C16 ? bmse000852 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000852 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _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" ? 6666.66666666667 ? ? bmse000852 5 2 C 13 "Full C" ? 20819.9001010167 ? ? bmse000852 5 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 ? ? bmse000852 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000852 5 2 ? ? bmse000852 5 3 ? ? bmse000852 5 4 ? ? bmse000852 5 5 ? ? bmse000852 5 6 ? ? bmse000852 5 7 ? ? bmse000852 5 8 ? ? bmse000852 5 9 ? ? bmse000852 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.347 ? ? ? 1JCH bmse000852 5 1 2 130.583 ? ? ? 1JCH bmse000852 5 2 1 2.157 ? ? ? 1JCH bmse000852 5 2 2 38.899 ? ? ? 1JCH bmse000852 5 3 1 1.288 ? ? ? 1JCH bmse000852 5 3 2 33.042 ? ? ? 1JCH bmse000852 5 4 1 1.372 ? ? ? 1JCH bmse000852 5 4 2 30.780 ? ? ? 1JCH bmse000852 5 5 1 1.292 ? ? ? 1JCH bmse000852 5 5 2 30.497 ? ? ? 1JCH bmse000852 5 6 1 2.051 ? ? ? 1JCH bmse000852 5 6 2 28.195 ? ? ? 1JCH bmse000852 5 7 1 1.611 ? ? ? 1JCH bmse000852 5 7 2 27.468 ? ? ? 1JCH bmse000852 5 8 1 1.305 ? ? ? 1JCH bmse000852 5 8 2 23.752 ? ? ? 1JCH bmse000852 5 9 1 0.901 ? ? ? 1JCH bmse000852 5 9 2 14.477 ? ? ? 1JCH bmse000852 5 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_assembly_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 ? ? 5.347 ? ? ? 1 1 1 1 H41 ? bmse000852 5 1 1 ? ? 5.347 ? ? ? 1 1 1 1 H49 ? bmse000852 5 1 2 ? ? 130.583 ? ? ? 1 1 1 1 C13 ? bmse000852 5 1 2 ? ? 130.583 ? ? ? 1 1 1 1 C17 ? bmse000852 5 2 1 ? ? 2.157 ? ? ? 1 1 1 1 H52 ? bmse000852 5 2 1 ? ? 2.157 ? ? ? 1 1 1 1 H53 ? bmse000852 5 2 2 ? ? 38.899 ? ? ? 1 1 1 1 C19 ? bmse000852 5 3 1 ? ? 1.288 ? ? ? 1 1 1 1 H21 ? bmse000852 5 3 1 ? ? 1.288 ? ? ? 1 1 1 1 H22 ? bmse000852 5 3 1 ? ? 1.288 ? ? ? 1 1 1 1 H23 ? bmse000852 5 3 1 ? ? 1.288 ? ? ? 1 1 1 1 H24 ? bmse000852 5 3 1 ? ? 1.288 ? ? ? 1 1 1 1 H25 ? bmse000852 5 3 1 ? ? 1.288 ? ? ? 1 1 1 1 H26 ? bmse000852 5 3 1 ? ? 1.288 ? ? ? 1 1 1 1 H27 ? bmse000852 5 3 1 ? ? 1.288 ? ? ? 1 1 1 1 H28 ? bmse000852 5 3 1 ? ? 1.288 ? ? ? 1 1 1 1 H29 ? bmse000852 5 3 1 ? ? 1.288 ? ? ? 1 1 1 1 H30 ? bmse000852 5 3 1 ? ? 1.288 ? ? ? 1 1 1 1 H31 ? bmse000852 5 3 1 ? ? 1.288 ? ? ? 1 1 1 1 H32 ? bmse000852 5 3 1 ? ? 1.288 ? ? ? 1 1 1 1 H33 ? bmse000852 5 3 1 ? ? 1.288 ? ? ? 1 1 1 1 H34 ? bmse000852 5 3 1 ? ? 1.288 ? ? ? 1 1 1 1 H35 ? bmse000852 5 3 1 ? ? 1.288 ? ? ? 1 1 1 1 H36 ? bmse000852 5 3 1 ? ? 1.288 ? ? ? 1 1 1 1 H37 ? bmse000852 5 3 1 ? ? 1.288 ? ? ? 1 1 1 1 H38 ? bmse000852 5 3 1 ? ? 1.288 ? ? ? 1 1 1 1 H39 ? bmse000852 5 3 1 ? ? 1.288 ? ? ? 1 1 1 1 H40 ? bmse000852 5 3 1 ? ? 1.288 ? ? ? 1 1 1 1 H42 ? bmse000852 5 3 1 ? ? 1.288 ? ? ? 1 1 1 1 H43 ? bmse000852 5 3 1 ? ? 1.288 ? ? ? 1 1 1 1 H44 ? bmse000852 5 3 1 ? ? 1.288 ? ? ? 1 1 1 1 H45 ? bmse000852 5 3 2 ? ? 33.042 ? ? ? 1 1 1 1 C10 ? bmse000852 5 3 2 ? ? 33.042 ? ? ? 1 1 1 1 C11 ? bmse000852 5 3 2 ? ? 33.042 ? ? ? 1 1 1 1 C12 ? bmse000852 5 3 2 ? ? 33.042 ? ? ? 1 1 1 1 C14 ? bmse000852 5 3 2 ? ? 33.042 ? ? ? 1 1 1 1 C15 ? bmse000852 5 3 2 ? ? 33.042 ? ? ? 1 1 1 1 C3 ? bmse000852 5 3 2 ? ? 33.042 ? ? ? 1 1 1 1 C4 ? bmse000852 5 3 2 ? ? 33.042 ? ? ? 1 1 1 1 C5 ? bmse000852 5 3 2 ? ? 33.042 ? ? ? 1 1 1 1 C6 ? bmse000852 5 3 2 ? ? 33.042 ? ? ? 1 1 1 1 C7 ? bmse000852 5 3 2 ? ? 33.042 ? ? ? 1 1 1 1 C8 ? bmse000852 5 3 2 ? ? 33.042 ? ? ? 1 1 1 1 C9 ? bmse000852 5 4 1 ? ? 1.372 ? ? ? 1 1 1 1 H21 ? bmse000852 5 4 1 ? ? 1.372 ? ? ? 1 1 1 1 H22 ? bmse000852 5 4 1 ? ? 1.372 ? ? ? 1 1 1 1 H23 ? bmse000852 5 4 1 ? ? 1.372 ? ? ? 1 1 1 1 H24 ? bmse000852 5 4 1 ? ? 1.372 ? ? ? 1 1 1 1 H25 ? bmse000852 5 4 1 ? ? 1.372 ? ? ? 1 1 1 1 H26 ? bmse000852 5 4 1 ? ? 1.372 ? ? ? 1 1 1 1 H27 ? bmse000852 5 4 1 ? ? 1.372 ? ? ? 1 1 1 1 H28 ? bmse000852 5 4 1 ? ? 1.372 ? ? ? 1 1 1 1 H29 ? bmse000852 5 4 1 ? ? 1.372 ? ? ? 1 1 1 1 H30 ? bmse000852 5 4 1 ? ? 1.372 ? ? ? 1 1 1 1 H31 ? bmse000852 5 4 1 ? ? 1.372 ? ? ? 1 1 1 1 H32 ? bmse000852 5 4 1 ? ? 1.372 ? ? ? 1 1 1 1 H33 ? bmse000852 5 4 1 ? ? 1.372 ? ? ? 1 1 1 1 H34 ? bmse000852 5 4 1 ? ? 1.372 ? ? ? 1 1 1 1 H35 ? bmse000852 5 4 1 ? ? 1.372 ? ? ? 1 1 1 1 H36 ? bmse000852 5 4 1 ? ? 1.372 ? ? ? 1 1 1 1 H37 ? bmse000852 5 4 1 ? ? 1.372 ? ? ? 1 1 1 1 H38 ? bmse000852 5 4 1 ? ? 1.372 ? ? ? 1 1 1 1 H39 ? bmse000852 5 4 1 ? ? 1.372 ? ? ? 1 1 1 1 H40 ? bmse000852 5 4 1 ? ? 1.372 ? ? ? 1 1 1 1 H42 ? bmse000852 5 4 1 ? ? 1.372 ? ? ? 1 1 1 1 H43 ? bmse000852 5 4 1 ? ? 1.372 ? ? ? 1 1 1 1 H44 ? bmse000852 5 4 1 ? ? 1.372 ? ? ? 1 1 1 1 H45 ? bmse000852 5 4 2 ? ? 30.780 ? ? ? 1 1 1 1 C10 ? bmse000852 5 4 2 ? ? 30.780 ? ? ? 1 1 1 1 C11 ? bmse000852 5 4 2 ? ? 30.780 ? ? ? 1 1 1 1 C12 ? bmse000852 5 4 2 ? ? 30.780 ? ? ? 1 1 1 1 C14 ? bmse000852 5 4 2 ? ? 30.780 ? ? ? 1 1 1 1 C15 ? bmse000852 5 4 2 ? ? 30.780 ? ? ? 1 1 1 1 C3 ? bmse000852 5 4 2 ? ? 30.780 ? ? ? 1 1 1 1 C4 ? bmse000852 5 4 2 ? ? 30.780 ? ? ? 1 1 1 1 C5 ? bmse000852 5 4 2 ? ? 30.780 ? ? ? 1 1 1 1 C6 ? bmse000852 5 4 2 ? ? 30.780 ? ? ? 1 1 1 1 C7 ? bmse000852 5 4 2 ? ? 30.780 ? ? ? 1 1 1 1 C8 ? bmse000852 5 4 2 ? ? 30.780 ? ? ? 1 1 1 1 C9 ? bmse000852 5 5 1 ? ? 1.292 ? ? ? 1 1 1 1 H21 ? bmse000852 5 5 1 ? ? 1.292 ? ? ? 1 1 1 1 H22 ? bmse000852 5 5 1 ? ? 1.292 ? ? ? 1 1 1 1 H23 ? bmse000852 5 5 1 ? ? 1.292 ? ? ? 1 1 1 1 H24 ? bmse000852 5 5 1 ? ? 1.292 ? ? ? 1 1 1 1 H25 ? bmse000852 5 5 1 ? ? 1.292 ? ? ? 1 1 1 1 H26 ? bmse000852 5 5 1 ? ? 1.292 ? ? ? 1 1 1 1 H27 ? bmse000852 5 5 1 ? ? 1.292 ? ? ? 1 1 1 1 H28 ? bmse000852 5 5 1 ? ? 1.292 ? ? ? 1 1 1 1 H29 ? bmse000852 5 5 1 ? ? 1.292 ? ? ? 1 1 1 1 H30 ? bmse000852 5 5 1 ? ? 1.292 ? ? ? 1 1 1 1 H31 ? bmse000852 5 5 1 ? ? 1.292 ? ? ? 1 1 1 1 H32 ? bmse000852 5 5 1 ? ? 1.292 ? ? ? 1 1 1 1 H33 ? bmse000852 5 5 1 ? ? 1.292 ? ? ? 1 1 1 1 H34 ? bmse000852 5 5 1 ? ? 1.292 ? ? ? 1 1 1 1 H35 ? bmse000852 5 5 1 ? ? 1.292 ? ? ? 1 1 1 1 H36 ? bmse000852 5 5 1 ? ? 1.292 ? ? ? 1 1 1 1 H37 ? bmse000852 5 5 1 ? ? 1.292 ? ? ? 1 1 1 1 H38 ? bmse000852 5 5 1 ? ? 1.292 ? ? ? 1 1 1 1 H39 ? bmse000852 5 5 1 ? ? 1.292 ? ? ? 1 1 1 1 H40 ? bmse000852 5 5 1 ? ? 1.292 ? ? ? 1 1 1 1 H42 ? bmse000852 5 5 1 ? ? 1.292 ? ? ? 1 1 1 1 H43 ? bmse000852 5 5 1 ? ? 1.292 ? ? ? 1 1 1 1 H44 ? bmse000852 5 5 1 ? ? 1.292 ? ? ? 1 1 1 1 H45 ? bmse000852 5 5 2 ? ? 30.497 ? ? ? 1 1 1 1 C10 ? bmse000852 5 5 2 ? ? 30.497 ? ? ? 1 1 1 1 C11 ? bmse000852 5 5 2 ? ? 30.497 ? ? ? 1 1 1 1 C12 ? bmse000852 5 5 2 ? ? 30.497 ? ? ? 1 1 1 1 C14 ? bmse000852 5 5 2 ? ? 30.497 ? ? ? 1 1 1 1 C15 ? bmse000852 5 5 2 ? ? 30.497 ? ? ? 1 1 1 1 C3 ? bmse000852 5 5 2 ? ? 30.497 ? ? ? 1 1 1 1 C4 ? bmse000852 5 5 2 ? ? 30.497 ? ? ? 1 1 1 1 C5 ? bmse000852 5 5 2 ? ? 30.497 ? ? ? 1 1 1 1 C6 ? bmse000852 5 5 2 ? ? 30.497 ? ? ? 1 1 1 1 C7 ? bmse000852 5 5 2 ? ? 30.497 ? ? ? 1 1 1 1 C8 ? bmse000852 5 5 2 ? ? 30.497 ? ? ? 1 1 1 1 C9 ? bmse000852 5 6 1 ? ? 2.051 ? ? ? 1 1 1 1 H21 ? bmse000852 5 6 1 ? ? 2.051 ? ? ? 1 1 1 1 H22 ? bmse000852 5 6 1 ? ? 2.051 ? ? ? 1 1 1 1 H23 ? bmse000852 5 6 1 ? ? 2.051 ? ? ? 1 1 1 1 H24 ? bmse000852 5 6 1 ? ? 2.051 ? ? ? 1 1 1 1 H25 ? bmse000852 5 6 1 ? ? 2.051 ? ? ? 1 1 1 1 H26 ? bmse000852 5 6 1 ? ? 2.051 ? ? ? 1 1 1 1 H27 ? bmse000852 5 6 1 ? ? 2.051 ? ? ? 1 1 1 1 H28 ? bmse000852 5 6 1 ? ? 2.051 ? ? ? 1 1 1 1 H29 ? bmse000852 5 6 1 ? ? 2.051 ? ? ? 1 1 1 1 H30 ? bmse000852 5 6 1 ? ? 2.051 ? ? ? 1 1 1 1 H31 ? bmse000852 5 6 1 ? ? 2.051 ? ? ? 1 1 1 1 H32 ? bmse000852 5 6 1 ? ? 2.051 ? ? ? 1 1 1 1 H33 ? bmse000852 5 6 1 ? ? 2.051 ? ? ? 1 1 1 1 H34 ? bmse000852 5 6 1 ? ? 2.051 ? ? ? 1 1 1 1 H35 ? bmse000852 5 6 1 ? ? 2.051 ? ? ? 1 1 1 1 H36 ? bmse000852 5 6 1 ? ? 2.051 ? ? ? 1 1 1 1 H37 ? bmse000852 5 6 1 ? ? 2.051 ? ? ? 1 1 1 1 H38 ? bmse000852 5 6 1 ? ? 2.051 ? ? ? 1 1 1 1 H39 ? bmse000852 5 6 1 ? ? 2.051 ? ? ? 1 1 1 1 H40 ? bmse000852 5 6 1 ? ? 2.051 ? ? ? 1 1 1 1 H42 ? bmse000852 5 6 1 ? ? 2.051 ? ? ? 1 1 1 1 H43 ? bmse000852 5 6 1 ? ? 2.051 ? ? ? 1 1 1 1 H44 ? bmse000852 5 6 1 ? ? 2.051 ? ? ? 1 1 1 1 H45 ? bmse000852 5 6 2 ? ? 28.195 ? ? ? 1 1 1 1 C10 ? bmse000852 5 6 2 ? ? 28.195 ? ? ? 1 1 1 1 C11 ? bmse000852 5 6 2 ? ? 28.195 ? ? ? 1 1 1 1 C12 ? bmse000852 5 6 2 ? ? 28.195 ? ? ? 1 1 1 1 C14 ? bmse000852 5 6 2 ? ? 28.195 ? ? ? 1 1 1 1 C15 ? bmse000852 5 6 2 ? ? 28.195 ? ? ? 1 1 1 1 C3 ? bmse000852 5 6 2 ? ? 28.195 ? ? ? 1 1 1 1 C4 ? bmse000852 5 6 2 ? ? 28.195 ? ? ? 1 1 1 1 C5 ? bmse000852 5 6 2 ? ? 28.195 ? ? ? 1 1 1 1 C6 ? bmse000852 5 6 2 ? ? 28.195 ? ? ? 1 1 1 1 C7 ? bmse000852 5 6 2 ? ? 28.195 ? ? ? 1 1 1 1 C8 ? bmse000852 5 6 2 ? ? 28.195 ? ? ? 1 1 1 1 C9 ? bmse000852 5 7 1 ? ? 1.611 ? ? ? 1 1 1 1 H50 ? bmse000852 5 7 1 ? ? 1.611 ? ? ? 1 1 1 1 H51 ? bmse000852 5 7 2 ? ? 27.468 ? ? ? 1 1 1 1 C18 ? bmse000852 5 8 1 ? ? 1.305 ? ? ? 1 1 1 1 H21 ? bmse000852 5 8 1 ? ? 1.305 ? ? ? 1 1 1 1 H22 ? bmse000852 5 8 1 ? ? 1.305 ? ? ? 1 1 1 1 H23 ? bmse000852 5 8 1 ? ? 1.305 ? ? ? 1 1 1 1 H24 ? bmse000852 5 8 1 ? ? 1.305 ? ? ? 1 1 1 1 H25 ? bmse000852 5 8 1 ? ? 1.305 ? ? ? 1 1 1 1 H26 ? bmse000852 5 8 1 ? ? 1.305 ? ? ? 1 1 1 1 H27 ? bmse000852 5 8 1 ? ? 1.305 ? ? ? 1 1 1 1 H28 ? bmse000852 5 8 1 ? ? 1.305 ? ? ? 1 1 1 1 H29 ? bmse000852 5 8 1 ? ? 1.305 ? ? ? 1 1 1 1 H30 ? bmse000852 5 8 1 ? ? 1.305 ? ? ? 1 1 1 1 H31 ? bmse000852 5 8 1 ? ? 1.305 ? ? ? 1 1 1 1 H32 ? bmse000852 5 8 1 ? ? 1.305 ? ? ? 1 1 1 1 H33 ? bmse000852 5 8 1 ? ? 1.305 ? ? ? 1 1 1 1 H34 ? bmse000852 5 8 1 ? ? 1.305 ? ? ? 1 1 1 1 H35 ? bmse000852 5 8 1 ? ? 1.305 ? ? ? 1 1 1 1 H36 ? bmse000852 5 8 1 ? ? 1.305 ? ? ? 1 1 1 1 H37 ? bmse000852 5 8 1 ? ? 1.305 ? ? ? 1 1 1 1 H38 ? bmse000852 5 8 1 ? ? 1.305 ? ? ? 1 1 1 1 H39 ? bmse000852 5 8 1 ? ? 1.305 ? ? ? 1 1 1 1 H40 ? bmse000852 5 8 1 ? ? 1.305 ? ? ? 1 1 1 1 H42 ? bmse000852 5 8 1 ? ? 1.305 ? ? ? 1 1 1 1 H43 ? bmse000852 5 8 1 ? ? 1.305 ? ? ? 1 1 1 1 H44 ? bmse000852 5 8 1 ? ? 1.305 ? ? ? 1 1 1 1 H45 ? bmse000852 5 8 2 ? ? 23.752 ? ? ? 1 1 1 1 C10 ? bmse000852 5 8 2 ? ? 23.752 ? ? ? 1 1 1 1 C11 ? bmse000852 5 8 2 ? ? 23.752 ? ? ? 1 1 1 1 C12 ? bmse000852 5 8 2 ? ? 23.752 ? ? ? 1 1 1 1 C14 ? bmse000852 5 8 2 ? ? 23.752 ? ? ? 1 1 1 1 C15 ? bmse000852 5 8 2 ? ? 23.752 ? ? ? 1 1 1 1 C3 ? bmse000852 5 8 2 ? ? 23.752 ? ? ? 1 1 1 1 C4 ? bmse000852 5 8 2 ? ? 23.752 ? ? ? 1 1 1 1 C5 ? bmse000852 5 8 2 ? ? 23.752 ? ? ? 1 1 1 1 C6 ? bmse000852 5 8 2 ? ? 23.752 ? ? ? 1 1 1 1 C7 ? bmse000852 5 8 2 ? ? 23.752 ? ? ? 1 1 1 1 C8 ? bmse000852 5 8 2 ? ? 23.752 ? ? ? 1 1 1 1 C9 ? bmse000852 5 9 1 ? ? 0.901 ? ? ? 1 1 1 1 H46 ? bmse000852 5 9 1 ? ? 0.901 ? ? ? 1 1 1 1 H47 ? bmse000852 5 9 1 ? ? 0.901 ? ? ? 1 1 1 1 H48 ? bmse000852 5 9 2 ? ? 14.477 ? ? ? 1 1 1 1 C16 ? bmse000852 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000852 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _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" ? 6666.66666666667 ? ? bmse000852 6 2 C 13 "Full C" ? 27916.7751765283 ? ? bmse000852 6 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 ? ? bmse000852 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000852 6 2 ? ? bmse000852 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 2.152 ? ? ? LR bmse000852 6 1 2 182.725 ? ? ? LR bmse000852 6 2 1 1.608 ? ? ? LR bmse000852 6 2 2 182.725 ? ? ? LR bmse000852 6 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_assembly_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 ? ? 2.152 ? ? ? 1 1 1 1 H52 ? bmse000852 6 1 1 ? ? 2.152 ? ? ? 1 1 1 1 H53 ? bmse000852 6 1 2 ? ? 182.725 ? ? ? 1 1 1 1 C20 ? bmse000852 6 2 1 ? ? 1.608 ? ? ? 1 1 1 1 H50 ? bmse000852 6 2 1 ? ? 1.608 ? ? ? 1 1 1 1 H51 ? bmse000852 6 2 2 ? ? 182.725 ? ? ? 1 1 1 1 C20 ? bmse000852 6 stop_ save_