data_bmse001022 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001022 _Entry.Title 3_deazauridine _Entry.Version_type update _Entry.Submission_date 2013-01-14 _Entry.Accession_date 2013-01-14 _Entry.Last_release_date 2013-03-06 _Entry.Original_release_date 2013-01-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1.1.31 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001022 _Entry.BMRB_internal_directory_name 3_deazauridine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse001022 2 Mark Anderson E. bmse001022 3 John Markley L. bmse001022 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 bmse001022 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse001022 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2013-01-14 2013-01-14 original BMRB 'Original spectra from BMRB' bmse001022 2 2013-03-06 2013-01-14 update BMRB 'Added PubChem SID 160963341 to database loop' bmse001022 3 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001022 4 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001022 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse001022 _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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse001022 1 2 T. Barrett T. ? bmse001022 1 3 D. Benson D. A. bmse001022 1 4 S. Bryant S. H. bmse001022 1 5 K. Canese K. ? bmse001022 1 6 V. Chetvenin V. ? bmse001022 1 7 D. Church D. M. bmse001022 1 8 M. DiCuccio M. ? bmse001022 1 9 R. Edgar R. ? bmse001022 1 10 S. Federhen S. ? bmse001022 1 11 L. Geer L. Y. bmse001022 1 12 W. Helmberg W. ? bmse001022 1 13 Y. Kapustin Y. ? bmse001022 1 14 D. Kenton D. L. bmse001022 1 15 O. Khovayko O. ? bmse001022 1 16 D. Lipman D. J. bmse001022 1 17 T. Madden T. L. bmse001022 1 18 D. Maglott D. R. bmse001022 1 19 J. Ostell J. ? bmse001022 1 20 K. Pruitt K. D. bmse001022 1 21 G. Schuler G. D. bmse001022 1 22 L. Schriml L. M. bmse001022 1 23 E. Sequeira E. ? bmse001022 1 24 S. Sherry S. T. bmse001022 1 25 K. Sirotkin K. ? bmse001022 1 26 A. Souvorov A. ? bmse001022 1 27 G. Starchenko G. ? bmse001022 1 28 T. Suzek T. O. bmse001022 1 29 R. Tatusov R. ? bmse001022 1 30 T. Tatusova T. A. bmse001022 1 31 L. Bagner L. ? bmse001022 1 32 E. Yaschenko E. ? bmse001022 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse001022 _Assembly.ID 1 _Assembly.Name 3-Deazauridine _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _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.Entry_ID _Entity_assembly.Assembly_ID 1 3-Deazauridine 1 $3-Deazauridine yes native no no bmse001022 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_3-Deazauridine _Entity.Sf_category entity _Entity.Sf_framecode 3-Deazauridine _Entity.Entry_ID bmse001022 _Entity.ID 1 _Entity.Name 3-Deazauridine _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 bmse001022 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse001022 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $3-Deazauridine 'not applicable' bmse001022 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse001022 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $3-Deazauridine 'chemical synthesis' bmse001022 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse001022 _Chem_comp.ID 1 _Chem_comp.Name 3-Deazauridine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse001022 _Chem_comp.InChI_code InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2/t6-,8-,9-,10-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H13 N O6' _Chem_comp.Formula_weight 243.21332 _Chem_comp.Formula_mono_iso_wt_nat 243.0742871551 _Chem_comp.Formula_mono_iso_wt_13C 253.1078355331 _Chem_comp.Formula_mono_iso_wt_15N 244.0713220483 _Chem_comp.Formula_mono_iso_wt_13C_15N 254.1048704263 _Chem_comp.Image_file_name bmse001022.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001022.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 3-Deazauridine synonym bmse001022 1 4-Hydroxy-1-beta-D-ribofuranosyl-2(1H)-pyridone synonym bmse001022 1 3-Deazuridine synonym bmse001022 1 4-Hydroxy-1-beta-D-ribofuranosyl-2(1H)-pyridinone synonym bmse001022 1 '2(1H)-Pyridone, 4-hydroxy-1-beta-D-ribofuranosyl-' synonym bmse001022 1 '2(1H)-Pyridinone, 4-hydroxy-1-beta-D-ribofuranosyl- (9CI)' synonym bmse001022 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2/t6-,8-,9-,10-/m1/s1 ; INCHI na na bmse001022 1 InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2/t6-,8-,9-,10-/m1/s1 INCHI ALATIS 3.003 bmse001022 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyridin-2-one PUBCHEM_IUPAC_NAME bmse001022 1 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-4-hydroxy-2-pyridone PUBCHEM_IUPAC_TRADITIONAL_NAME bmse001022 1 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-hydroxy-pyridin-2-one PUBCHEM_IUPAC_OPENEYE_NAME bmse001022 1 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-4-hydroxy-2-pyridinone PUBCHEM_IUPAC_CAS_NAME bmse001022 1 1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-4-oxidanyl-pyridin-2-one PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse001022 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CN(C(=O)C=C1O)C2C(C(C(O2)CO)O)O bmse001022 1 isomeric C1=CN(C(=O)C=C1O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O bmse001022 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O17 O 5.0298 -1.2857 1 bmse001022 1 O16 O 2.4608 -0.9766 2 bmse001022 1 O15 O 3.1330 -3.0457 3 bmse001022 1 O12 O 6.3031 -2.9412 4 bmse001022 1 O14 O 2.4888 0.3021 5 bmse001022 1 O13 O 4.2208 3.3021 6 bmse001022 1 N11 N 4.2208 0.3021 7 bmse001022 1 C9 C 3.4118 -1.2857 8 bmse001022 1 C8 C 3.7208 -2.2367 9 bmse001022 1 C10 C 4.2208 -0.6979 10 bmse001022 1 C6 C 4.7208 -2.2367 11 bmse001022 1 C4 C 5.3086 -3.0457 12 bmse001022 1 C7 C 3.3548 0.8021 13 bmse001022 1 C2 C 5.0868 0.8021 14 bmse001022 1 C3 C 3.3548 1.8021 15 bmse001022 1 C1 C 5.0868 1.8021 16 bmse001022 1 C5 C 4.2208 2.3021 17 bmse001022 1 H25 H 2.9734 -1.7241 18 bmse001022 1 H24 H 3.1085 -2.1397 19 bmse001022 1 H26 H 3.6684 -0.4164 20 bmse001022 1 H23 H 5.3332 -2.1397 21 bmse001022 1 H21 H 4.7514 -3.3175 22 bmse001022 1 H22 H 5.4795 -3.6417 23 bmse001022 1 H30 H 2.0000 -1.3915 24 bmse001022 1 H29 H 3.3852 -3.6121 25 bmse001022 1 H19 H 5.6238 0.4921 26 bmse001022 1 H27 H 6.6676 -3.4428 27 bmse001022 1 H20 H 2.8179 2.1121 28 bmse001022 1 H18 H 5.6238 2.1121 29 bmse001022 1 H28 H 4.7578 3.6121 30 bmse001022 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O17 O1 BMRB bmse001022 1 O16 O2 BMRB bmse001022 1 O15 O3 BMRB bmse001022 1 O12 O4 BMRB bmse001022 1 O14 O5 BMRB bmse001022 1 O13 O6 BMRB bmse001022 1 N11 N7 BMRB bmse001022 1 C9 C8 BMRB bmse001022 1 C8 C9 BMRB bmse001022 1 C10 C10 BMRB bmse001022 1 C6 C11 BMRB bmse001022 1 C4 C12 BMRB bmse001022 1 C7 C13 BMRB bmse001022 1 C2 C14 BMRB bmse001022 1 C3 C15 BMRB bmse001022 1 C1 C16 BMRB bmse001022 1 C5 C17 BMRB bmse001022 1 H25 H18 BMRB bmse001022 1 H24 H19 BMRB bmse001022 1 H26 H20 BMRB bmse001022 1 H23 H21 BMRB bmse001022 1 H21 H22 BMRB bmse001022 1 H22 H23 BMRB bmse001022 1 H30 H24 BMRB bmse001022 1 H29 H25 BMRB bmse001022 1 H19 H26 BMRB bmse001022 1 H27 H27 BMRB bmse001022 1 H20 H28 BMRB bmse001022 1 H18 H29 BMRB bmse001022 1 H28 H30 BMRB bmse001022 1 O17 O17 ALATIS bmse001022 1 O16 O16 ALATIS bmse001022 1 O15 O15 ALATIS bmse001022 1 O12 O12 ALATIS bmse001022 1 O14 O14 ALATIS bmse001022 1 O13 O13 ALATIS bmse001022 1 N11 N11 ALATIS bmse001022 1 C9 C9 ALATIS bmse001022 1 C8 C8 ALATIS bmse001022 1 C10 C10 ALATIS bmse001022 1 C6 C6 ALATIS bmse001022 1 C4 C4 ALATIS bmse001022 1 C7 C7 ALATIS bmse001022 1 C2 C2 ALATIS bmse001022 1 C3 C3 ALATIS bmse001022 1 C1 C1 ALATIS bmse001022 1 C5 C5 ALATIS bmse001022 1 H25 H25 ALATIS bmse001022 1 H24 H24 ALATIS bmse001022 1 H26 H26 ALATIS bmse001022 1 H23 H23 ALATIS bmse001022 1 H21 H21 ALATIS bmse001022 1 H22 H22 ALATIS bmse001022 1 H30 H30 ALATIS bmse001022 1 H29 H29 ALATIS bmse001022 1 H19 H19 ALATIS bmse001022 1 H27 H27 ALATIS bmse001022 1 H20 H20 ALATIS bmse001022 1 H18 H18 ALATIS bmse001022 1 H28 H28 ALATIS bmse001022 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O17 C10 bmse001022 1 2 covalent SING O17 C6 bmse001022 1 3 covalent SING C9 O16 bmse001022 1 4 covalent SING O16 H30 bmse001022 1 5 covalent SING C8 O15 bmse001022 1 6 covalent SING O15 H29 bmse001022 1 7 covalent SING O12 C4 bmse001022 1 8 covalent SING O12 H27 bmse001022 1 9 covalent DOUB O14 C7 bmse001022 1 10 covalent SING O13 C5 bmse001022 1 11 covalent SING O13 H28 bmse001022 1 12 covalent SING C10 N11 bmse001022 1 13 covalent SING N11 C7 bmse001022 1 14 covalent SING N11 C2 bmse001022 1 15 covalent SING C9 C8 bmse001022 1 16 covalent SING C9 C10 bmse001022 1 17 covalent SING C9 H25 bmse001022 1 18 covalent SING C8 C6 bmse001022 1 19 covalent SING C8 H24 bmse001022 1 20 covalent SING C10 H26 bmse001022 1 21 covalent SING C6 C4 bmse001022 1 22 covalent SING C6 H23 bmse001022 1 23 covalent SING C4 H21 bmse001022 1 24 covalent SING C4 H22 bmse001022 1 25 covalent SING C7 C3 bmse001022 1 26 covalent DOUB C2 C1 bmse001022 1 27 covalent SING C2 H19 bmse001022 1 28 covalent DOUB C3 C5 bmse001022 1 29 covalent SING C3 H20 bmse001022 1 30 covalent SING C1 C5 bmse001022 1 31 covalent SING C1 H18 bmse001022 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_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 160963341 sid 3-Deazauridine 'matching entry' bmse001022 1 yes PubChem 54684286 cid 3-Deazauridine 'matching entry' bmse001022 1 yes CAS 23205-42-7 ? 3-Deazauridine 'matching entry' bmse001022 1 yes MMCD cq_15972 ? 3-Deazauridine 'matching entry' bmse001022 1 yes pubchem 'CID 54684286' ? 3-Deazauridine 'matching entry' bmse001022 1 no PubChem 37242841 sid 3-Deazauridine 'matching entry' bmse001022 1 no PubChem 134995031 sid 3-Deazauridine 'matching entry' bmse001022 1 no 'CAS Registry' 23205-42-7 'registry number' 3-Deazauridine 'matching entry' bmse001022 1 no ChemSpider 10561851 ? 3-Deazauridine 'matching entry' bmse001022 1 no EINECS 245-488-8 ? 3-Deazauridine 'matching entry' bmse001022 1 no ChemIDplus 0023205427 ? 3-Deazauridine 'matching entry' bmse001022 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 bmse001022 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001022 _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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Entry_ID _Sample_component.Sample_ID 1 3-Deazauridine 'natural abundance' 1 $3-Deazauridine Solute 100 mM sigma bmse001022 1 2 DMSO ? ? ? Solvent 100 % ? bmse001022 1 3 TMS ? ? ? Reference 0.05 mM ? bmse001022 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse001022 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse001022 1 temperature 298 K bmse001022 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse001022 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.0 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse001022 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse001022 1 Processing bmse001022 1 'Data analysis' bmse001022 1 'Peak picking' bmse001022 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse001022 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001022 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001022 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001022 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001022 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001022 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001022 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001022 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001022 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001022 1 9 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001022 1 10 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001022 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse001022 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001022 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001022 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001022 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse001022 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse001022 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse001022 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse001022 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse001022 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse001022 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse001022 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse001022 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse001022 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse001022 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse001022 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse001022 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse001022 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001022 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001022 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse001022 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001022 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001022 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse001022 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse001022 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse001022 1 9 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse001022 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse001022 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse001022 1 10 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse001022 1 10 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse001022 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 bmse001022 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse001022 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse001022 1 stop_ save_ ######################### # Spectral peak lists # ######################### 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 bmse001022 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 8012.82051282051 bmse001022 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse001022 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001022 1 2 bmse001022 1 3 bmse001022 1 4 bmse001022 1 5 bmse001022 1 6 bmse001022 1 7 bmse001022 1 8 bmse001022 1 9 bmse001022 1 10 bmse001022 1 11 bmse001022 1 12 bmse001022 1 13 bmse001022 1 14 bmse001022 1 15 bmse001022 1 16 bmse001022 1 17 bmse001022 1 18 bmse001022 1 19 bmse001022 1 20 bmse001022 1 21 bmse001022 1 22 bmse001022 1 23 bmse001022 1 24 bmse001022 1 25 bmse001022 1 26 bmse001022 1 27 bmse001022 1 28 bmse001022 1 29 bmse001022 1 30 bmse001022 1 31 bmse001022 1 32 bmse001022 1 33 bmse001022 1 34 bmse001022 1 35 bmse001022 1 36 bmse001022 1 37 bmse001022 1 38 bmse001022 1 39 bmse001022 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 9.09 Height bmse001022 1 2 9.50 Height bmse001022 1 3 7.64 Height bmse001022 1 4 7.39 Height bmse001022 1 5 5.25 Height bmse001022 1 6 5.35 Height bmse001022 1 7 5.28 Height bmse001022 1 8 5.47 Height bmse001022 1 9 11.00 Height bmse001022 1 10 10.50 Height bmse001022 1 11 2.63 Height bmse001022 1 12 2.65 Height bmse001022 1 13 1.10 Height bmse001022 1 14 1.95 Height bmse001022 1 15 1.10 Height bmse001022 1 16 1.87 Height bmse001022 1 17 1.89 Height bmse001022 1 18 0.72 Height bmse001022 1 19 2.49 Height bmse001022 1 20 6.10 Height bmse001022 1 21 6.51 Height bmse001022 1 22 3.20 Height bmse001022 1 23 0.92 Height bmse001022 1 24 1.84 Height bmse001022 1 25 4.26 Height bmse001022 1 26 3.11 Height bmse001022 1 27 3.78 Height bmse001022 1 28 1.70 Height bmse001022 1 29 1.62 Height bmse001022 1 30 1.10 Height bmse001022 1 31 1.65 Height bmse001022 1 32 2.43 Height bmse001022 1 33 1.45 Height bmse001022 1 34 2.46 Height bmse001022 1 35 1.56 Height bmse001022 1 36 1.12 Height bmse001022 1 37 1.67 Height bmse001022 1 38 0.98 Height bmse001022 1 39 15.00 Height bmse001022 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.8105 bmse001022 1 2 1 7.7950 bmse001022 1 3 1 5.9718 bmse001022 1 4 1 5.9642 bmse001022 1 5 1 5.9076 bmse001022 1 6 1 5.9024 bmse001022 1 7 1 5.8921 bmse001022 1 8 1 5.8869 bmse001022 1 9 1 5.5591 bmse001022 1 10 1 5.5539 bmse001022 1 11 1 5.3376 bmse001022 1 12 1 5.3276 bmse001022 1 13 1 5.1078 bmse001022 1 14 1 5.0985 bmse001022 1 15 1 5.0891 bmse001022 1 16 1 5.0312 bmse001022 1 17 1 5.0218 bmse001022 1 18 1 3.9664 bmse001022 1 19 1 3.9563 bmse001022 1 20 1 3.9472 bmse001022 1 21 1 3.9405 bmse001022 1 22 1 3.9321 bmse001022 1 23 1 3.9220 bmse001022 1 24 1 3.8557 bmse001022 1 25 1 3.8494 bmse001022 1 26 1 3.8429 bmse001022 1 27 1 3.8402 bmse001022 1 28 1 3.8337 bmse001022 1 29 1 3.6843 bmse001022 1 30 1 3.6777 bmse001022 1 31 1 3.6668 bmse001022 1 32 1 3.6603 bmse001022 1 33 1 3.5789 bmse001022 1 34 1 3.5722 bmse001022 1 35 1 3.5650 bmse001022 1 36 1 3.5555 bmse001022 1 37 1 3.5481 bmse001022 1 38 1 3.5410 bmse001022 1 39 1 3.3962 bmse001022 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 bmse001022 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse001022 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse001022 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001022 2 2 bmse001022 2 3 bmse001022 2 4 bmse001022 2 5 bmse001022 2 6 bmse001022 2 7 bmse001022 2 8 bmse001022 2 9 bmse001022 2 10 bmse001022 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.94 Height bmse001022 2 2 0.96 Height bmse001022 2 3 0.97 Height bmse001022 2 4 1.19 Height bmse001022 2 5 0.96 Height bmse001022 2 6 1.36 Height bmse001022 2 7 1.16 Height bmse001022 2 8 1.20 Height bmse001022 2 9 1.35 Height bmse001022 2 10 0.96 Height bmse001022 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 166.3919 bmse001022 2 2 1 162.8775 bmse001022 2 3 1 134.9150 bmse001022 2 4 1 99.9072 bmse001022 2 5 1 97.7703 bmse001022 2 6 1 87.8027 bmse001022 2 7 1 84.0082 bmse001022 2 8 1 74.3782 bmse001022 2 9 1 69.2299 bmse001022 2 10 1 60.4068 bmse001022 2 stop_ save_