data_bmse000839 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000839 _Entry.Title Pulegone _Entry.Version_type update _Entry.Submission_date 2011-10-28 _Entry.Accession_date 2011-10-28 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-10-28 _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 Pulegone 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 ? ? ? bmse000839 2 Mark Anderson ? E. ? bmse000839 3 John Markley ? L. ? bmse000839 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 bmse000839 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000839 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000839 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 12 bmse000839 "1H chemical shifts" 27 bmse000839 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-10-28 2011-10-28 original BMRB "Original spectra from MMC" bmse000839 2 2011-11-03 2011-11-03 update BMRB "Added HSQC with short sweep widths to experiment list" bmse000839 3 2011-11-03 2011-11-03 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000839 4 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000839 5 2012-01-19 2012-01-19 update BMRB "removed existing spectral peaks" bmse000839 6 2012-01-19 2012-01-19 update BMRB "Updating or adding transitions and assignments - again" bmse000839 7 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000839 8 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 126596879 to database loop" bmse000839 9 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000839 10 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000839 11 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000839 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000839 _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. ? bmse000839 1 2 T. Barrett T. ? ? bmse000839 1 3 D. Benson D. A. ? bmse000839 1 4 S. Bryant S. H. ? bmse000839 1 5 K. Canese K. ? ? bmse000839 1 6 V. Chetvenin V. ? ? bmse000839 1 7 D. Church D. M. ? bmse000839 1 8 M. DiCuccio M. ? ? bmse000839 1 9 R. Edgar R. ? ? bmse000839 1 10 S. Federhen S. ? ? bmse000839 1 11 L. Geer L. Y. ? bmse000839 1 12 W. Helmberg W. ? ? bmse000839 1 13 Y. Kapustin Y. ? ? bmse000839 1 14 D. Kenton D. L. ? bmse000839 1 15 O. Khovayko O. ? ? bmse000839 1 16 D. Lipman D. J. ? bmse000839 1 17 T. Madden T. L. ? bmse000839 1 18 D. Maglott D. R. ? bmse000839 1 19 J. Ostell J. ? ? bmse000839 1 20 K. Pruitt K. D. ? bmse000839 1 21 G. Schuler G. D. ? bmse000839 1 22 L. Schriml L. M. ? bmse000839 1 23 E. Sequeira E. ? ? bmse000839 1 24 S. Sherry S. T. ? bmse000839 1 25 K. Sirotkin K. ? ? bmse000839 1 26 A. Souvorov A. ? ? bmse000839 1 27 G. Starchenko G. ? ? bmse000839 1 28 T. Suzek T. O. ? bmse000839 1 29 R. Tatusov R. ? ? bmse000839 1 30 T. Tatusova T. A. ? bmse000839 1 31 L. Bagner L. ? ? bmse000839 1 32 E. Yaschenko E. ? ? bmse000839 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000839 _Assembly.ID 1 _Assembly.Name (+)-Pulegone _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 (+)-Pulegone 1 $temporary yes native no no ? ? ? bmse000839 1 stop_ save_ save_temporary _Entity.Sf_category entity _Entity.Sf_framecode temporary _Entity.Entry_ID bmse000839 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name (+)-Pulegone _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 bmse000839 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 bmse000839 _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 $temporary . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000839 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 bmse000839 _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 $temporary . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000839 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000839 _Chem_comp.ID 1 _Chem_comp.Name (+)-Pulegone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000839 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/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 no _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H16 O' _Chem_comp.Formula_weight 152.23344 _Chem_comp.Formula_mono_iso_wt_nat 152.1201151357 _Chem_comp.Formula_mono_iso_wt_13C 162.1536635137 _Chem_comp.Formula_mono_iso_wt_15N 152.1201151357 _Chem_comp.Formula_mono_iso_wt_13C_15N 162.1536635137 _Chem_comp.Image_file_name standards/Pulegone/lit/442495.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/Pulegone/lit/442495.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 (+)-pulegone synonym bmse000839 1 d-Pulegone synonym bmse000839 1 (R)-2-Isopropylidene-5-methylcyclohexanone synonym bmse000839 1 (5R)-5-methyl-2-(propan-2-ylidene)cyclohexan-1-one synonym bmse000839 1 (1R)-(+)-p-Menth-4(8)-en-3-one synonym bmse000839 1 1beta-p-menth-4(8)-en-3-one synonym bmse000839 1 (R)-p-Menth-4(8)-en-3-one synonym bmse000839 1 (5R)-2-isopropylidene-5-methylcyclohexanone synonym bmse000839 1 (+)-(R)-Pulegone synonym bmse000839 1 (R)-pulegone synonym bmse000839 1 (+)-Pulegone synonym bmse000839 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 (5R)-5-methyl-2-propan-2-ylidenecyclohexan-1-one PUBCHEM_IUPAC_NAME bmse000839 1 (5R)-2-isopropylidene-5-methyl-cyclohexanone PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000839 1 (5R)-2-isopropylidene-5-methyl-cyclohexanone PUBCHEM_IUPAC_OPENEYE_NAME bmse000839 1 (5R)-5-methyl-2-propan-2-ylidene-1-cyclohexanone PUBCHEM_IUPAC_CAS_NAME bmse000839 1 (5R)-5-methyl-2-propan-2-ylidene-cyclohexan-1-one PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000839 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1CCC(=C(C)C)C(=O)C1 bmse000839 1 isomeric C[C@@H]1CCC(=C(C)C)C(=O)C1 bmse000839 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 ? ? ? ? 2.0000 0.7500 bmse000839 1 C2 C ? ? ? ? 3.7320 -1.2500 bmse000839 1 C3 C ? ? ? ? 4.5981 -0.7500 bmse000839 1 C4 C ? ? ? ? 2.8660 -0.7500 bmse000839 1 C5 C ? ? ? ? 4.5981 0.2500 bmse000839 1 C6 C ? ? ? ? 3.7320 0.7500 bmse000839 1 C7 C ? ? ? ? 2.8660 0.2500 bmse000839 1 C8 C ? ? ? ? 3.7320 -2.2500 bmse000839 1 C9 C ? ? ? ? 3.7320 1.7500 bmse000839 1 C10 C ? ? ? ? 4.5981 2.2500 bmse000839 1 C11 C ? ? ? ? 2.8660 2.2500 bmse000839 1 H12 H ? ? ? ? 4.2690 -1.5600 bmse000839 1 H13 H ? ? ? ? 4.8101 -1.3326 bmse000839 1 H14 H ? ? ? ? 5.2087 -0.6423 bmse000839 1 H15 H ? ? ? ? 2.2554 -0.6423 bmse000839 1 H16 H ? ? ? ? 2.6540 -1.3326 bmse000839 1 H17 H ? ? ? ? 5.2087 0.1423 bmse000839 1 H18 H ? ? ? ? 4.8101 0.8326 bmse000839 1 H19 H ? ? ? ? 3.1120 -2.2500 bmse000839 1 H20 H ? ? ? ? 3.7320 -2.8700 bmse000839 1 H21 H ? ? ? ? 4.3520 -2.2500 bmse000839 1 H22 H ? ? ? ? 4.9081 1.7131 bmse000839 1 H23 H ? ? ? ? 5.1350 2.5600 bmse000839 1 H24 H ? ? ? ? 4.2881 2.7869 bmse000839 1 H25 H ? ? ? ? 3.1760 2.7869 bmse000839 1 H26 H ? ? ? ? 2.3291 2.5600 bmse000839 1 H27 H ? ? ? ? 2.5560 1.7131 bmse000839 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 ? bmse000839 1 C2 C2 ? bmse000839 1 C3 C3 ? bmse000839 1 C4 C4 ? bmse000839 1 C5 C5 ? bmse000839 1 C6 C6 ? bmse000839 1 C7 C7 ? bmse000839 1 C8 C8 ? bmse000839 1 C9 C9 ? bmse000839 1 C10 C10 ? bmse000839 1 C11 C11 ? bmse000839 1 H12 H12 ? bmse000839 1 H13 H13 ? bmse000839 1 H14 H14 ? bmse000839 1 H15 H15 ? bmse000839 1 H16 H16 ? bmse000839 1 H17 H17 ? bmse000839 1 H18 H18 ? bmse000839 1 H19 H19 ? bmse000839 1 H20 H20 ? bmse000839 1 H21 H21 ? bmse000839 1 H22 H22 ? bmse000839 1 H23 H23 ? bmse000839 1 H24 H24 ? bmse000839 1 H25 H25 ? bmse000839 1 H26 H26 ? bmse000839 1 H27 H27 ? bmse000839 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 DOUB O1 C7 ? bmse000839 1 2 covalent SING C2 C3 ? bmse000839 1 3 covalent SING C2 C4 ? bmse000839 1 4 covalent SING C2 C8 ? bmse000839 1 5 covalent SING C2 H12 ? bmse000839 1 6 covalent SING C3 C5 ? bmse000839 1 7 covalent SING C3 H13 ? bmse000839 1 8 covalent SING C3 H14 ? bmse000839 1 9 covalent SING C4 C7 ? bmse000839 1 10 covalent SING C4 H15 ? bmse000839 1 11 covalent SING C4 H16 ? bmse000839 1 12 covalent SING C5 C6 ? bmse000839 1 13 covalent SING C5 H17 ? bmse000839 1 14 covalent SING C5 H18 ? bmse000839 1 15 covalent SING C6 C7 ? bmse000839 1 16 covalent DOUB C6 C9 ? bmse000839 1 17 covalent SING C8 H19 ? bmse000839 1 18 covalent SING C8 H20 ? bmse000839 1 19 covalent SING C8 H21 ? bmse000839 1 20 covalent SING C9 C10 ? bmse000839 1 21 covalent SING C9 C11 ? bmse000839 1 22 covalent SING C10 H22 ? bmse000839 1 23 covalent SING C10 H23 ? bmse000839 1 24 covalent SING C10 H24 ? bmse000839 1 25 covalent SING C11 H25 ? bmse000839 1 26 covalent SING C11 H26 ? bmse000839 1 27 covalent SING C11 H27 ? bmse000839 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 126596879 sid ? (+)-Pulegone ? "matching entry" ? bmse000839 1 yes PubChem 442495 cid ? (+)-Pulegone ? "matching entry" ? bmse000839 1 yes CAS 89-82-7 ? ? (+)-Pulegone ? "matching entry" ? bmse000839 1 yes PubChem 24887985 sid ? (+)-Pulegone ? "matching entry" ? bmse000839 1 yes MMCD cq_06562 ? ? (+)-Pulegone ? "matching entry" ? bmse000839 1 yes "MDL number" MFCD00063000 ? ? (+)-Pulegone ? "matching entry" ? bmse000839 1 yes "EC Number" 201-943-2 ? ? (+)-Pulegone ? "matching entry" ? bmse000839 1 no PubChem 12079 sid ? (+)-Pulegone ? "matching entry" ? bmse000839 1 no PubChem 57391083 sid ? (+)-Pulegone ? "matching entry" ? bmse000839 1 no PubChem 74382172 sid ? (+)-Pulegone ? "matching entry" ? bmse000839 1 no PubChem 11533235 sid ? (+)-Pulegone ? "matching entry" ? bmse000839 1 no "CAS Registry" 89-82-7 "registry number" ? (+)-Pulegone ? "matching entry" ? bmse000839 1 no Sigma-Aldrich 82569_FLUKA ? ? (+)-Pulegone ? "matching entry" ? bmse000839 1 no ChEBI CHEBI:35596 ? ? (+)-Pulegone ? "matching entry" ? bmse000839 1 no LipidMAPS LMPR0102090025 ? ? (+)-Pulegone ? "matching entry" ? bmse000839 1 no BioCyc CPD-4942 ? ? (+)-Pulegone ? "matching entry" ? bmse000839 1 no KEGG C09893 "compound ID" ? (+)-Pulegone ? "matching entry" ? bmse000839 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 bmse000839 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000839 _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 (+)-Pulegone "natural abundance" 1 $temporary ? Solute 100 ? ? mM ? fluka (+)-Pulegone ? bmse000839 1 2 CDCl3 ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000839 1 3 TMS ? ? ? ? Reference 0.05 ? ? mM ? ? ? ? bmse000839 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000839 _Sample.ID 2 _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 (+)-Pulegone "natural abundance" 1 $temporary ? Solute 0.5 ? ? mM ? fluka (+)-Pulegone ? bmse000839 2 2 CDCl3 ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000839 2 3 TMS ? ? ? ? Reference 0.00025 ? ? mM ? ? ? ? bmse000839 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000839 _Sample.ID 3 _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 (+)-Pulegone "natural abundance" 1 $temporary ? Solute 2.0 ? ? mM ? fluka (+)-Pulegone ? bmse000839 3 2 CDCl3 ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000839 3 3 TMS ? ? ? ? Reference 0.001 ? ? mM ? ? ? ? bmse000839 3 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 bmse000839 _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 bmse000839 1 temperature 298 ? K bmse000839 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000839 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000839 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000839 1 Processing bmse000839 1 "Data analysis" bmse000839 1 "Peak picking" bmse000839 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000839 _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 bmse000839 _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, 0.5 mM" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000839 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000839 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000839 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000839 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000839 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000839 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000839 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000839 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000839 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000839 1 11 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000839 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/Pulegone/nmr/bmse000839/1H.5/ "Time-domain (raw spectral data)" ? bmse000839 1 1 standards/Pulegone/nmr/bmse000839/spectra_png/1H.5/00.png "Spectral image" ? bmse000839 1 1 standards/Pulegone/nmr/bmse000839/spectra_png/1H.5/01.png "Spectral image" ? bmse000839 1 1 standards/Pulegone/nmr/bmse000839/spectra_png/1H.5/02.png "Spectral image" ? bmse000839 1 2 standards/Pulegone/nmr/bmse000839/1H_2/ "Time-domain (raw spectral data)" ? bmse000839 1 2 standards/Pulegone/nmr/bmse000839/spectra_png/1H_2/00.png "Spectral image" ? bmse000839 1 2 standards/Pulegone/nmr/bmse000839/spectra_png/1H_2/01.png "Spectral image" ? bmse000839 1 2 standards/Pulegone/nmr/bmse000839/spectra_png/1H_2/02.png "Spectral image" ? bmse000839 1 2 standards/Pulegone/nmr/bmse000839/spectra_png/1H_2/03.png "Spectral image" ? bmse000839 1 3 standards/Pulegone/nmr/bmse000839/1H/ "Time-domain (raw spectral data)" ? bmse000839 1 3 standards/Pulegone/nmr/bmse000839/spectra_png/1H/00.png "Spectral image" ? bmse000839 1 3 standards/Pulegone/nmr/bmse000839/spectra_png/1H/01.png "Spectral image" ? bmse000839 1 3 standards/Pulegone/nmr/bmse000839/spectra_png/1H/02.png "Spectral image" ? bmse000839 1 3 standards/Pulegone/nmr/bmse000839/spectra_png/1H/03.png "Spectral image" ? bmse000839 1 4 standards/Pulegone/nmr/bmse000839/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000839 1 4 standards/Pulegone/nmr/bmse000839/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000839 1 4 standards/Pulegone/nmr/bmse000839/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000839 1 5 standards/Pulegone/nmr/bmse000839/13C/ "Time-domain (raw spectral data)" ? bmse000839 1 5 standards/Pulegone/nmr/bmse000839/spectra_png/13C/00.png "Spectral image" ? bmse000839 1 5 standards/Pulegone/nmr/bmse000839/spectra_png/13C/01.png "Spectral image" ? bmse000839 1 5 standards/Pulegone/nmr/bmse000839/spectra_png/13C/02.png "Spectral image" ? bmse000839 1 6 standards/Pulegone/nmr/bmse000839/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000839 1 6 standards/Pulegone/nmr/bmse000839/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000839 1 7 standards/Pulegone/nmr/bmse000839/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000839 1 7 standards/Pulegone/nmr/bmse000839/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000839 1 7 standards/Pulegone/nmr/bmse000839/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000839 1 8 standards/Pulegone/nmr/bmse000839/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000839 1 8 standards/Pulegone/nmr/bmse000839/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000839 1 8 standards/Pulegone/nmr/bmse000839/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000839 1 9 standards/Pulegone/nmr/bmse000839/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000839 1 9 standards/Pulegone/nmr/bmse000839/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000839 1 9 standards/Pulegone/nmr/bmse000839/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000839 1 9 standards/Pulegone/nmr/bmse000839/spectra_png/1H_13C_HMBC/02.png "Spectral image" ? bmse000839 1 10 standards/Pulegone/nmr/bmse000839/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000839 1 10 standards/Pulegone/nmr/bmse000839/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000839 1 10 standards/Pulegone/nmr/bmse000839/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000839 1 11 standards/Pulegone/nmr/bmse000839/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000839 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 bmse000839 _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 ? ? ? bmse000839 1 C 13 TMS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000839 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 bmse000839 _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, 0.5 mM" 1 $sample_1 bmse000839 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000839 1 3 "1D 1H" 1 $sample_1 bmse000839 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000839 1 5 "1D 13C" 1 $sample_1 bmse000839 1 6 "1D DEPT90" 1 $sample_1 bmse000839 1 7 "1D DEPT135" 1 $sample_1 bmse000839 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000839 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000839 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000839 1 11 "2D [1H,13C]-HSQC SW small" 1 $sample_1 bmse000839 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 ? ? bmse000839 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 C2 C 13 31.659 ? ? 1 ? ? ? C2 ? bmse000839 1 2 1 1 1 C3 C 13 32.826 ? ? 1 ? ? ? C3 ? bmse000839 1 3 1 1 1 C4 C 13 50.897 ? ? 1 ? ? ? C4 ? bmse000839 1 4 1 1 1 C5 C 13 28.668 ? ? 1 ? ? ? C5 ? bmse000839 1 5 1 1 1 C6 C 13 131.891 ? ? 1 ? ? ? C6 ? bmse000839 1 6 1 1 1 C7 C 13 204.437 ? ? 1 ? ? ? C7 ? bmse000839 1 7 1 1 1 C8 C 13 21.803 ? ? 1 ? ? ? C8 ? bmse000839 1 8 1 1 1 C9 C 13 141.836 ? ? 1 ? ? ? C9 ? bmse000839 1 9 1 1 1 C10 C 13 23.030 ? ? 2 ? ? ? C10 ? bmse000839 1 10 1 1 1 C10 C 13 22.120 ? ? 2 ? ? ? C10 ? bmse000839 1 11 1 1 1 C11 C 13 23.030 ? ? 2 ? ? ? C11 ? bmse000839 1 12 1 1 1 C11 C 13 22.120 ? ? 2 ? ? ? C11 ? bmse000839 1 13 1 1 1 H13 H 1 1.869 ? ? 2 ? ? ? H13 ? bmse000839 1 14 1 1 1 H13 H 1 1.329 ? ? 2 ? ? ? H13 ? bmse000839 1 15 1 1 1 H14 H 1 1.869 ? ? 2 ? ? ? H14 ? bmse000839 1 16 1 1 1 H14 H 1 1.329 ? ? 2 ? ? ? H14 ? bmse000839 1 17 1 1 1 H15 H 1 2.494 ? ? 4 ? ? ? H15 ? bmse000839 1 18 1 1 1 H15 H 1 2.020 ? ? 4 ? ? ? H15 ? bmse000839 1 19 1 1 1 H16 H 1 2.494 ? ? 4 ? ? ? H16 ? bmse000839 1 20 1 1 1 H16 H 1 2.020 ? ? 4 ? ? ? H16 ? bmse000839 1 21 1 1 1 H17 H 1 2.714 ? ? 2 ? ? ? H17 ? bmse000839 1 22 1 1 1 H17 H 1 2.252 ? ? 2 ? ? ? H17 ? bmse000839 1 23 1 1 1 H18 H 1 2.714 ? ? 2 ? ? ? H18 ? bmse000839 1 24 1 1 1 H18 H 1 2.252 ? ? 2 ? ? ? H18 ? bmse000839 1 25 1 1 1 H19 H 1 1.003 ? ? 1 ? ? ? H19 ? bmse000839 1 26 1 1 1 H20 H 1 1.003 ? ? 1 ? ? ? H20 ? bmse000839 1 27 1 1 1 H21 H 1 1.003 ? ? 1 ? ? ? H21 ? bmse000839 1 28 1 1 1 H22 H 1 1.976 ? ? 2 ? ? ? H22 ? bmse000839 1 29 1 1 1 H22 H 1 1.777 ? ? 2 ? ? ? H22 ? bmse000839 1 30 1 1 1 H23 H 1 1.976 ? ? 2 ? ? ? H23 ? bmse000839 1 31 1 1 1 H23 H 1 1.777 ? ? 2 ? ? ? H23 ? bmse000839 1 32 1 1 1 H24 H 1 1.976 ? ? 2 ? ? ? H24 ? bmse000839 1 33 1 1 1 H24 H 1 1.777 ? ? 2 ? ? ? H24 ? bmse000839 1 34 1 1 1 H25 H 1 1.976 ? ? 2 ? ? ? H25 ? bmse000839 1 35 1 1 1 H25 H 1 1.777 ? ? 2 ? ? ? H25 ? bmse000839 1 36 1 1 1 H26 H 1 1.976 ? ? 2 ? ? ? H26 ? bmse000839 1 37 1 1 1 H26 H 1 1.777 ? ? 2 ? ? ? H26 ? bmse000839 1 38 1 1 1 H27 H 1 1.976 ? ? 2 ? ? ? H27 ? bmse000839 1 39 1 1 1 H27 H 1 1.777 ? ? 2 ? ? ? H27 ? bmse000839 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 9 bmse000839 1 1 11 bmse000839 1 2 10 bmse000839 1 2 12 bmse000839 1 3 13 bmse000839 1 3 15 bmse000839 1 4 14 bmse000839 1 4 16 bmse000839 1 5 17 bmse000839 1 5 19 bmse000839 1 6 18 bmse000839 1 6 20 bmse000839 1 7 21 bmse000839 1 7 23 bmse000839 1 8 22 bmse000839 1 8 24 bmse000839 1 9 28 bmse000839 1 9 30 bmse000839 1 9 32 bmse000839 1 9 34 bmse000839 1 9 36 bmse000839 1 9 38 bmse000839 1 10 29 bmse000839 1 10 31 bmse000839 1 10 33 bmse000839 1 10 35 bmse000839 1 10 37 bmse000839 1 10 39 bmse000839 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 bmse000839 _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 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" ? 6493.50649350649 ? ? bmse000839 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 ? ? bmse000839 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000839 1 2 ? ? bmse000839 1 3 ? ? bmse000839 1 4 ? ? bmse000839 1 5 ? ? bmse000839 1 6 ? ? bmse000839 1 7 ? ? bmse000839 1 8 ? ? bmse000839 1 9 ? ? bmse000839 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 0.5 integration bmse000839 1 2 1 0.5 integration bmse000839 1 3 1 0.5 integration bmse000839 1 4 1 0.5 integration bmse000839 1 5 3 0.5 integration bmse000839 1 6 1 0.5 integration bmse000839 1 7 3 0.5 integration bmse000839 1 8 1 0.5 integration bmse000839 1 9 3 0.5 integration bmse000839 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 2.714 ? ? ? m bmse000839 1 2 1 2.494 ? ? ? m bmse000839 1 3 1 2.252 ? ? ? t bmse000839 1 4 1 2.020 ? ? ? m bmse000839 1 5 1 1.976 ? ? ? s bmse000839 1 6 1 1.869 ? ? ? m bmse000839 1 7 1 1.777 ? ? ? s bmse000839 1 8 1 1.329 ? ? ? m bmse000839 1 9 1 1.003 ? ? ? d bmse000839 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 ? ? 2.714 ? ? ? 1 1 1 1 H17 ? bmse000839 1 1 1 ? ? 2.714 ? ? ? 1 1 1 1 H18 ? bmse000839 1 2 1 ? ? 2.494 ? ? ? 1 1 1 1 H15 ? bmse000839 1 2 1 ? ? 2.494 ? ? ? 1 1 1 1 H16 ? bmse000839 1 3 1 ? ? 2.252 ? ? ? 1 1 1 1 H17 ? bmse000839 1 3 1 ? ? 2.252 ? ? ? 1 1 1 1 H18 ? bmse000839 1 4 1 ? ? 2.020 ? ? ? 1 1 1 1 H12 ? bmse000839 1 4 1 ? ? 2.020 ? ? ? 1 1 1 1 H15 ? bmse000839 1 4 1 ? ? 2.020 ? ? ? 1 1 1 1 H16 ? bmse000839 1 5 1 ? ? 1.976 ? ? ? 1 1 1 1 H22 ? bmse000839 1 5 1 ? ? 1.976 ? ? ? 1 1 1 1 H23 ? bmse000839 1 5 1 ? ? 1.976 ? ? ? 1 1 1 1 H24 ? bmse000839 1 5 1 ? ? 1.976 ? ? ? 1 1 1 1 H25 ? bmse000839 1 5 1 ? ? 1.976 ? ? ? 1 1 1 1 H26 ? bmse000839 1 5 1 ? ? 1.976 ? ? ? 1 1 1 1 H27 ? bmse000839 1 6 1 ? ? 1.869 ? ? ? 1 1 1 1 H13 ? bmse000839 1 6 1 ? ? 1.869 ? ? ? 1 1 1 1 H14 ? bmse000839 1 7 1 ? ? 1.777 ? ? ? 1 1 1 1 H22 ? bmse000839 1 7 1 ? ? 1.777 ? ? ? 1 1 1 1 H23 ? bmse000839 1 7 1 ? ? 1.777 ? ? ? 1 1 1 1 H24 ? bmse000839 1 7 1 ? ? 1.777 ? ? ? 1 1 1 1 H25 ? bmse000839 1 7 1 ? ? 1.777 ? ? ? 1 1 1 1 H26 ? bmse000839 1 7 1 ? ? 1.777 ? ? ? 1 1 1 1 H27 ? bmse000839 1 8 1 ? ? 1.329 ? ? ? 1 1 1 1 H13 ? bmse000839 1 8 1 ? ? 1.329 ? ? ? 1 1 1 1 H14 ? bmse000839 1 9 1 ? ? 1.003 ? ? ? 1 1 1 1 H19 ? bmse000839 1 9 1 ? ? 1.003 ? ? ? 1 1 1 1 H20 ? bmse000839 1 9 1 ? ? 1.003 ? ? ? 1 1 1 1 H21 ? bmse000839 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 ? ? bmse000839 1 2 ? ? bmse000839 1 3 ? ? bmse000839 1 4 ? ? bmse000839 1 5 ? ? bmse000839 1 6 ? ? bmse000839 1 7 ? ? bmse000839 1 8 ? ? bmse000839 1 9 ? ? bmse000839 1 10 ? ? bmse000839 1 11 ? ? bmse000839 1 12 ? ? bmse000839 1 13 ? ? bmse000839 1 14 ? ? bmse000839 1 15 ? ? bmse000839 1 16 ? ? bmse000839 1 17 ? ? bmse000839 1 18 ? ? bmse000839 1 19 ? ? bmse000839 1 20 ? ? bmse000839 1 21 ? ? bmse000839 1 22 ? ? bmse000839 1 23 ? ? bmse000839 1 24 ? ? bmse000839 1 25 ? ? bmse000839 1 26 ? ? bmse000839 1 27 ? ? bmse000839 1 28 ? ? bmse000839 1 29 ? ? bmse000839 1 30 ? ? bmse000839 1 31 ? ? bmse000839 1 32 ? ? bmse000839 1 33 ? ? bmse000839 1 34 ? ? bmse000839 1 35 ? ? bmse000839 1 36 ? ? bmse000839 1 37 ? ? bmse000839 1 38 ? ? bmse000839 1 39 ? ? bmse000839 1 40 ? ? bmse000839 1 41 ? ? bmse000839 1 42 ? ? bmse000839 1 43 ? ? bmse000839 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 14157856 ? Height bmse000839 1 2 28656742 ? Height bmse000839 1 3 16164192 ? Height bmse000839 1 4 17445284 ? Height bmse000839 1 5 33326198 ? Height bmse000839 1 6 18772578 ? Height bmse000839 1 7 33506276 ? Height bmse000839 1 8 28495888 ? Height bmse000839 1 9 28529578 ? Height bmse000839 1 10 38740524 ? Height bmse000839 1 11 23000438 ? Height bmse000839 1 12 10869799 ? Height bmse000839 1 13 21267204 ? Height bmse000839 1 14 10320176 ? Height bmse000839 1 15 10343746 ? Height bmse000839 1 16 31905292 ? Height bmse000839 1 17 64491676 ? Height bmse000839 1 18 14516170 ? Height bmse000839 1 19 62068556 ? Height bmse000839 1 20 276100224 ? Height bmse000839 1 21 273339328 ? Height bmse000839 1 22 16995308 ? Height bmse000839 1 23 8917462 ? Height bmse000839 1 24 7744222 ? Height bmse000839 1 25 21859380 ? Height bmse000839 1 26 19428298 ? Height bmse000839 1 27 19033588 ? Height bmse000839 1 28 26301232 ? Height bmse000839 1 29 21471004 ? Height bmse000839 1 30 8114837 ? Height bmse000839 1 31 347029824 ? Height bmse000839 1 32 23112562 ? Height bmse000839 1 33 9457671 ? Height bmse000839 1 34 10519958 ? Height bmse000839 1 35 18797714 ? Height bmse000839 1 36 18670872 ? Height bmse000839 1 37 17379038 ? Height bmse000839 1 38 16267925 ? Height bmse000839 1 39 18454430 ? Height bmse000839 1 40 8749995 ? Height bmse000839 1 41 7374808 ? Height bmse000839 1 42 273706688 ? Height bmse000839 1 43 277444800 ? Height bmse000839 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 2.736 ? bmse000839 1 2 1 2.729 ? bmse000839 1 3 1 2.719 ? bmse000839 1 4 1 2.706 ? bmse000839 1 5 1 2.698 ? bmse000839 1 6 1 2.689 ? bmse000839 1 7 1 2.507 ? bmse000839 1 8 1 2.503 ? bmse000839 1 9 1 2.485 ? bmse000839 1 10 1 2.481 ? bmse000839 1 11 1 2.474 ? bmse000839 1 12 1 2.276 ? bmse000839 1 13 1 2.250 ? bmse000839 1 14 1 2.225 ? bmse000839 1 15 1 2.222 ? bmse000839 1 16 1 2.046 ? bmse000839 1 17 1 2.024 ? bmse000839 1 18 1 2.017 ? bmse000839 1 19 1 1.995 ? bmse000839 1 20 1 1.976 ? bmse000839 1 21 1 1.974 ? bmse000839 1 22 1 1.956 ? bmse000839 1 23 1 1.943 ? bmse000839 1 24 1 1.894 ? bmse000839 1 25 1 1.880 ? bmse000839 1 26 1 1.876 ? bmse000839 1 27 1 1.864 ? bmse000839 1 28 1 1.856 ? bmse000839 1 29 1 1.849 ? bmse000839 1 30 1 1.840 ? bmse000839 1 31 1 1.777 ? bmse000839 1 32 1 1.678 ? bmse000839 1 33 1 1.369 ? bmse000839 1 34 1 1.359 ? bmse000839 1 35 1 1.343 ? bmse000839 1 36 1 1.335 ? bmse000839 1 37 1 1.322 ? bmse000839 1 38 1 1.318 ? bmse000839 1 39 1 1.314 ? bmse000839 1 40 1 1.297 ? bmse000839 1 41 1 1.287 ? bmse000839 1 42 1 1.009 ? bmse000839 1 43 1 0.997 ? bmse000839 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 bmse000839 _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 5 _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 ? ? bmse000839 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 ? ? bmse000839 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000839 2 2 ? ? bmse000839 2 3 ? ? bmse000839 2 4 ? ? bmse000839 2 5 ? ? bmse000839 2 6 ? ? bmse000839 2 7 ? ? bmse000839 2 8 ? ? bmse000839 2 9 ? ? bmse000839 2 10 ? ? bmse000839 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 1 204.437 ? ? ? ? bmse000839 2 2 1 141.836 ? ? ? ? bmse000839 2 3 1 131.891 ? ? ? ? bmse000839 2 4 1 50.897 ? ? ? ? bmse000839 2 5 1 32.826 ? ? ? ? bmse000839 2 6 1 31.659 ? ? ? ? bmse000839 2 7 1 28.668 ? ? ? ? bmse000839 2 8 1 23.030 ? ? ? ? bmse000839 2 9 1 22.120 ? ? ? ? bmse000839 2 10 1 21.803 ? ? ? ? bmse000839 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 ? ? 204.437 ? ? ? 1 1 1 1 C7 ? bmse000839 2 2 1 ? ? 141.836 ? ? ? 1 1 1 1 C9 ? bmse000839 2 3 1 ? ? 131.891 ? ? ? 1 1 1 1 C6 ? bmse000839 2 4 1 ? ? 50.897 ? ? ? 1 1 1 1 C4 ? bmse000839 2 5 1 ? ? 32.826 ? ? ? 1 1 1 1 C3 ? bmse000839 2 6 1 ? ? 31.659 ? ? ? 1 1 1 1 C2 ? bmse000839 2 7 1 ? ? 28.668 ? ? ? 1 1 1 1 C5 ? bmse000839 2 8 1 ? ? 23.030 ? ? ? 1 1 1 1 C10 ? bmse000839 2 8 1 ? ? 23.030 ? ? ? 1 1 1 1 C11 ? bmse000839 2 9 1 ? ? 22.120 ? ? ? 1 1 1 1 C10 ? bmse000839 2 9 1 ? ? 22.120 ? ? ? 1 1 1 1 C11 ? bmse000839 2 10 1 ? ? 21.803 ? ? ? 1 1 1 1 C8 ? bmse000839 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 ? ? bmse000839 2 2 ? ? bmse000839 2 3 ? ? bmse000839 2 4 ? ? bmse000839 2 5 ? ? bmse000839 2 6 ? ? bmse000839 2 7 ? ? bmse000839 2 8 ? ? bmse000839 2 9 ? ? bmse000839 2 10 ? ? bmse000839 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 96743744 ? Height bmse000839 2 2 113394888 ? Height bmse000839 2 3 118204880 ? Height bmse000839 2 4 333637824 ? Height bmse000839 2 5 255954688 ? Height bmse000839 2 6 314613568 ? Height bmse000839 2 7 302094656 ? Height bmse000839 2 8 287831552 ? Height bmse000839 2 9 239171184 ? Height bmse000839 2 10 318473088 ? Height bmse000839 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 1 204.461 ? bmse000839 2 2 1 141.853 ? bmse000839 2 3 1 131.913 ? bmse000839 2 4 1 50.914 ? bmse000839 2 5 1 32.836 ? bmse000839 2 6 1 31.677 ? bmse000839 2 7 1 28.687 ? bmse000839 2 8 1 23.047 ? bmse000839 2 9 1 22.139 ? bmse000839 2 10 1 21.821 ? bmse000839 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 bmse000839 _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 6 _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 ? ? bmse000839 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 ? ? bmse000839 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000839 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 31.648 ? ? ? ? bmse000839 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 ? ? 31.648 ? ? ? 1 1 1 1 C2 ? bmse000839 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 bmse000839 _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 7 _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" ? 29761.9047619048 ? ? bmse000839 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 ? ? bmse000839 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000839 4 2 ? ? bmse000839 4 3 ? ? bmse000839 4 4 ? ? bmse000839 4 5 ? ? bmse000839 4 6 ? ? bmse000839 4 7 ? ? bmse000839 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 50.896 ? negative ? ? bmse000839 4 2 1 32.824 ? negative ? ? bmse000839 4 3 1 31.657 ? positive ? ? bmse000839 4 4 1 28.667 ? negative ? ? bmse000839 4 5 1 23.028 ? positive ? ? bmse000839 4 6 1 22.120 ? positive ? ? bmse000839 4 7 1 21.801 ? positive ? ? bmse000839 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 ? ? 50.896 ? ? ? 1 1 1 1 C4 ? bmse000839 4 2 1 ? ? 32.824 ? ? ? 1 1 1 1 C3 ? bmse000839 4 3 1 ? ? 31.657 ? ? ? 1 1 1 1 C2 ? bmse000839 4 4 1 ? ? 28.667 ? ? ? 1 1 1 1 C5 ? bmse000839 4 5 1 ? ? 23.028 ? ? ? 1 1 1 1 C10 ? bmse000839 4 5 1 ? ? 23.028 ? ? ? 1 1 1 1 C11 ? bmse000839 4 6 1 ? ? 22.120 ? ? ? 1 1 1 1 C10 ? bmse000839 4 6 1 ? ? 22.120 ? ? ? 1 1 1 1 C11 ? bmse000839 4 7 1 ? ? 21.801 ? ? ? 1 1 1 1 C8 ? bmse000839 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 bmse000839 _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 8 _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" ? 6493.50649350649 ? ? bmse000839 5 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000839 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 ? ? bmse000839 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000839 5 2 ? ? bmse000839 5 3 ? ? bmse000839 5 4 ? ? bmse000839 5 5 ? ? bmse000839 5 6 ? ? bmse000839 5 7 ? ? bmse000839 5 8 ? ? bmse000839 5 9 ? ? bmse000839 5 10 ? ? bmse000839 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 2.496 ? ? ? 1JCH bmse000839 5 1 2 50.883 ? ? ? 1JCH bmse000839 5 2 1 2.002 ? ? ? 1JCH bmse000839 5 2 2 50.883 ? ? ? 1JCH bmse000839 5 3 1 1.865 ? ? ? 1JCH bmse000839 5 3 2 32.839 ? ? ? 1JCH bmse000839 5 4 1 1.329 ? ? ? 1JCH bmse000839 5 4 2 32.839 ? ? ? 1JCH bmse000839 5 5 1 1.977 ? ? ? 1JCH bmse000839 5 5 2 31.662 ? ? ? 1JCH bmse000839 5 6 1 2.714 ? ? ? 1JCH bmse000839 5 6 2 28.675 ? ? ? 1JCH bmse000839 5 7 1 2.252 ? ? ? 1JCH bmse000839 5 7 2 28.675 ? ? ? 1JCH bmse000839 5 8 1 1.975 ? ? ? 1JCH bmse000839 5 8 2 23.034 ? ? ? 1JCH bmse000839 5 9 1 1.779 ? ? ? 1JCH bmse000839 5 9 2 22.127 ? ? ? 1JCH bmse000839 5 10 1 1.004 ? ? ? 1JCH bmse000839 5 10 2 21.803 ? ? ? 1JCH bmse000839 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 ? ? 2.496 ? ? ? 1 1 1 1 H15 ? bmse000839 5 1 1 ? ? 2.496 ? ? ? 1 1 1 1 H16 ? bmse000839 5 1 2 ? ? 50.883 ? ? ? 1 1 1 1 C4 ? bmse000839 5 2 1 ? ? 2.002 ? ? ? 1 1 1 1 H15 ? bmse000839 5 2 1 ? ? 2.002 ? ? ? 1 1 1 1 H16 ? bmse000839 5 2 2 ? ? 50.883 ? ? ? 1 1 1 1 C4 ? bmse000839 5 3 1 ? ? 1.865 ? ? ? 1 1 1 1 H13 ? bmse000839 5 3 1 ? ? 1.865 ? ? ? 1 1 1 1 H14 ? bmse000839 5 3 2 ? ? 32.839 ? ? ? 1 1 1 1 C3 ? bmse000839 5 4 1 ? ? 1.329 ? ? ? 1 1 1 1 H13 ? bmse000839 5 4 1 ? ? 1.329 ? ? ? 1 1 1 1 H14 ? bmse000839 5 4 2 ? ? 32.839 ? ? ? 1 1 1 1 C3 ? bmse000839 5 5 1 ? ? 1.977 ? ? ? 1 1 1 1 H12 ? bmse000839 5 5 2 ? ? 31.662 ? ? ? 1 1 1 1 C2 ? bmse000839 5 6 1 ? ? 2.714 ? ? ? 1 1 1 1 H17 ? bmse000839 5 6 1 ? ? 2.714 ? ? ? 1 1 1 1 H18 ? bmse000839 5 6 2 ? ? 28.675 ? ? ? 1 1 1 1 C5 ? bmse000839 5 7 1 ? ? 2.252 ? ? ? 1 1 1 1 H17 ? bmse000839 5 7 1 ? ? 2.252 ? ? ? 1 1 1 1 H18 ? bmse000839 5 7 2 ? ? 28.675 ? ? ? 1 1 1 1 C5 ? bmse000839 5 8 1 ? ? 1.975 ? ? ? 1 1 1 1 H22 ? bmse000839 5 8 1 ? ? 1.975 ? ? ? 1 1 1 1 H23 ? bmse000839 5 8 1 ? ? 1.975 ? ? ? 1 1 1 1 H24 ? bmse000839 5 8 1 ? ? 1.975 ? ? ? 1 1 1 1 H25 ? bmse000839 5 8 1 ? ? 1.975 ? ? ? 1 1 1 1 H26 ? bmse000839 5 8 1 ? ? 1.975 ? ? ? 1 1 1 1 H27 ? bmse000839 5 8 2 ? ? 23.034 ? ? ? 1 1 1 1 C10 ? bmse000839 5 8 2 ? ? 23.034 ? ? ? 1 1 1 1 C11 ? bmse000839 5 9 1 ? ? 1.779 ? ? ? 1 1 1 1 H22 ? bmse000839 5 9 1 ? ? 1.779 ? ? ? 1 1 1 1 H23 ? bmse000839 5 9 1 ? ? 1.779 ? ? ? 1 1 1 1 H24 ? bmse000839 5 9 1 ? ? 1.779 ? ? ? 1 1 1 1 H25 ? bmse000839 5 9 1 ? ? 1.779 ? ? ? 1 1 1 1 H26 ? bmse000839 5 9 1 ? ? 1.779 ? ? ? 1 1 1 1 H27 ? bmse000839 5 9 2 ? ? 22.127 ? ? ? 1 1 1 1 C10 ? bmse000839 5 9 2 ? ? 22.127 ? ? ? 1 1 1 1 C11 ? bmse000839 5 10 1 ? ? 1.004 ? ? ? 1 1 1 1 H19 ? bmse000839 5 10 1 ? ? 1.004 ? ? ? 1 1 1 1 H20 ? bmse000839 5 10 1 ? ? 1.004 ? ? ? 1 1 1 1 H21 ? bmse000839 5 10 2 ? ? 21.803 ? ? ? 1 1 1 1 C8 ? bmse000839 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 bmse000839 _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 9 _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" ? 6493.50649350649 ? ? bmse000839 6 2 C 13 "Full C" ? 29664.5950108848 ? ? bmse000839 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 ? ? bmse000839 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000839 6 2 ? ? bmse000839 6 3 ? ? bmse000839 6 4 ? ? bmse000839 6 5 ? ? bmse000839 6 6 ? ? bmse000839 6 7 ? ? bmse000839 6 8 ? ? bmse000839 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 1.002 ? ? ? LR bmse000839 6 1 2 31.672 ? ? ? LR bmse000839 6 2 1 1.002 ? ? ? LR bmse000839 6 2 2 32.833 ? ? ? LR bmse000839 6 3 1 1.003 ? ? ? LR bmse000839 6 3 2 50.899 ? ? ? LR bmse000839 6 4 1 2.715 ? ? ? LR bmse000839 6 4 2 141.883 ? ? ? LR bmse000839 6 5 1 1.777 ? ? ? LR bmse000839 6 5 2 141.883 ? ? ? LR bmse000839 6 6 1 2.711 ? ? ? LR bmse000839 6 6 2 131.839 ? ? ? LR bmse000839 6 7 1 1.777 ? ? ? LR bmse000839 6 7 2 131.839 ? ? ? LR bmse000839 6 8 1 1.332 ? ? ? LR bmse000839 6 8 2 131.872 ? ? ? LR bmse000839 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 ? ? 1.002 ? ? ? 1 1 1 1 H19 ? bmse000839 6 1 1 ? ? 1.002 ? ? ? 1 1 1 1 H20 ? bmse000839 6 1 1 ? ? 1.002 ? ? ? 1 1 1 1 H21 ? bmse000839 6 1 2 ? ? 31.672 ? ? ? 1 1 1 1 C2 ? bmse000839 6 2 1 ? ? 1.002 ? ? ? 1 1 1 1 H19 ? bmse000839 6 2 1 ? ? 1.002 ? ? ? 1 1 1 1 H20 ? bmse000839 6 2 1 ? ? 1.002 ? ? ? 1 1 1 1 H21 ? bmse000839 6 2 2 ? ? 32.833 ? ? ? 1 1 1 1 C3 ? bmse000839 6 3 1 ? ? 1.003 ? ? ? 1 1 1 1 H19 ? bmse000839 6 3 1 ? ? 1.003 ? ? ? 1 1 1 1 H20 ? bmse000839 6 3 1 ? ? 1.003 ? ? ? 1 1 1 1 H21 ? bmse000839 6 3 2 ? ? 50.899 ? ? ? 1 1 1 1 C4 ? bmse000839 6 4 1 ? ? 2.715 ? ? ? 1 1 1 1 H17 ? bmse000839 6 4 1 ? ? 2.715 ? ? ? 1 1 1 1 H18 ? bmse000839 6 4 2 ? ? 141.883 ? ? ? 1 1 1 1 C9 ? bmse000839 6 5 1 ? ? 1.777 ? ? ? 1 1 1 1 H22 ? bmse000839 6 5 1 ? ? 1.777 ? ? ? 1 1 1 1 H23 ? bmse000839 6 5 1 ? ? 1.777 ? ? ? 1 1 1 1 H24 ? bmse000839 6 5 1 ? ? 1.777 ? ? ? 1 1 1 1 H25 ? bmse000839 6 5 1 ? ? 1.777 ? ? ? 1 1 1 1 H26 ? bmse000839 6 5 1 ? ? 1.777 ? ? ? 1 1 1 1 H27 ? bmse000839 6 5 2 ? ? 141.883 ? ? ? 1 1 1 1 C9 ? bmse000839 6 6 1 ? ? 2.711 ? ? ? 1 1 1 1 H17 ? bmse000839 6 6 1 ? ? 2.711 ? ? ? 1 1 1 1 H18 ? bmse000839 6 6 2 ? ? 131.839 ? ? ? 1 1 1 1 C6 ? bmse000839 6 7 1 ? ? 1.777 ? ? ? 1 1 1 1 H22 ? bmse000839 6 7 1 ? ? 1.777 ? ? ? 1 1 1 1 H23 ? bmse000839 6 7 1 ? ? 1.777 ? ? ? 1 1 1 1 H24 ? bmse000839 6 7 1 ? ? 1.777 ? ? ? 1 1 1 1 H25 ? bmse000839 6 7 1 ? ? 1.777 ? ? ? 1 1 1 1 H26 ? bmse000839 6 7 1 ? ? 1.777 ? ? ? 1 1 1 1 H27 ? bmse000839 6 7 2 ? ? 131.839 ? ? ? 1 1 1 1 C6 ? bmse000839 6 8 1 ? ? 1.332 ? ? ? 1 1 1 1 H13 ? bmse000839 6 8 1 ? ? 1.332 ? ? ? 1 1 1 1 H14 ? bmse000839 6 8 2 ? ? 131.872 ? ? ? 1 1 1 1 C6 ? bmse000839 6 stop_ save_