data_bmse011452 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011452 _Entry.Title ; NMR quality control of fragment libraries for screening ; _Entry.Type 'compound library' _Entry.Version_type original _Entry.Submission_date 2020-09-15 _Entry.Accession_date 2020-09-15 _Entry.Last_release_date 2020-09-15 _Entry.Original_release_date 2020-09-15 _Entry.Origination author _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.12018/bmse011452 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011452 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Sridhar Sreeramulu S. . bmse011452 2 Christian Richter C. . bmse011452 3 Till Kuehn T. . bmse011452 4 Kamal Azzaoui K. . bmse011452 5 Marcel Blommers M. J.J. bmse011452 6 Rebecca 'Del Conte' R. . bmse011452 7 Marco Fragai M. . bmse011452 8 Nils Trieloff N. . bmse011452 9 Peter Schmieder P. . bmse011452 10 Marc Nazare M. . bmse011452 11 Edgar Specker E. . bmse011452 12 Vladimir Ivanov V. . bmse011452 13 Hartmut Oschkinat H. . bmse011452 14 Lucia Banci L. . bmse011452 15 Harald Schwalbe H. . bmse011452 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011452 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011452 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 12 bmse011452 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 NMR-STAR 3.2.11.4 2020-09-15 . original author . bmse011452 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011452.sdf sdf na 'Structure Definition File' bmse011452 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011452 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.DOI 10.1007/s10858-020-00327-9 _Citation.Title ; NMR quality control of fragment libraries for screening ; _Citation.Status published _Citation.Type 'open access' _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Year 2020 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 Sridhar Sreeramulu S. . bmse011452 1 2 Christian Richter C. . bmse011452 1 3 Till Kuehn T. . bmse011452 1 4 Kamal Azzaoui K. . bmse011452 1 5 Marcel Blommers M. J.J. bmse011452 1 6 Rebecca 'Del Conte' R. . bmse011452 1 7 Marco Fragai M. . bmse011452 1 8 Nils Trieloff N. . bmse011452 1 9 Peter Schmieder P. . bmse011452 1 10 Marc Nazare M. . bmse011452 1 11 Edgar Specker E. . bmse011452 1 12 Vladimir Ivanov V. . bmse011452 1 13 Hartmut Oschkinat H. . bmse011452 1 14 Lucia Banci L. . bmse011452 1 15 Harald Schwalbe H. . bmse011452 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011452 _Assembly.ID 1 _Assembly.Name '1-ethylsulfonylpiperidine-4-carboxylic acid' _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state na 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 Z53825020 1 $entity_1 yes native no no bmse011452 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 Z53825020 C1 C bmse011452 1 2 1 1 1 1 Z53825020 C2 C bmse011452 1 3 1 1 1 1 Z53825020 C3 C bmse011452 1 4 1 1 1 1 Z53825020 C4 C bmse011452 1 5 1 1 1 1 Z53825020 C5 C bmse011452 1 6 1 1 1 1 Z53825020 C6 C bmse011452 1 7 1 1 1 1 Z53825020 C7 C bmse011452 1 8 1 1 1 1 Z53825020 C8 C bmse011452 1 9 1 1 1 1 Z53825020 N9 N bmse011452 1 10 1 1 1 1 Z53825020 O10 O bmse011452 1 11 1 1 1 1 Z53825020 O11 O bmse011452 1 12 1 1 1 1 Z53825020 O12 O bmse011452 1 13 1 1 1 1 Z53825020 O13 O bmse011452 1 14 1 1 1 1 Z53825020 S14 S bmse011452 1 15 1 1 1 1 Z53825020 H15 H bmse011452 1 16 1 1 1 1 Z53825020 H16 H bmse011452 1 17 1 1 1 1 Z53825020 H17 H bmse011452 1 18 1 1 1 1 Z53825020 H18 H bmse011452 1 19 1 1 1 1 Z53825020 H19 H bmse011452 1 20 1 1 1 1 Z53825020 H20 H bmse011452 1 21 1 1 1 1 Z53825020 H21 H bmse011452 1 22 1 1 1 1 Z53825020 H22 H bmse011452 1 23 1 1 1 1 Z53825020 H23 H bmse011452 1 24 1 1 1 1 Z53825020 H24 H bmse011452 1 25 1 1 1 1 Z53825020 H25 H bmse011452 1 26 1 1 1 1 Z53825020 H26 H bmse011452 1 27 1 1 1 1 Z53825020 H27 H bmse011452 1 28 1 1 1 1 Z53825020 H28 H bmse011452 1 29 1 1 1 1 Z53825020 H29 H bmse011452 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011452 _Entity.ID 1 _Entity.Name '1-ethylsulfonylpiperidine-4-carboxylic acid' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z53825020 _Entity.Nonpolymer_comp_label $chem_comp_1 _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 221.27399999999986 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 Z53825020 $chem_comp_1 bmse011452 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 bmse011452 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na na yes na na na na na bmse011452 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 bmse011452 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 'chemical synthesis' bmse011452 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 bmse011452 _Chem_comp.ID Z53825020 _Chem_comp.Provenance iNEXT _Chem_comp.Name '1-ethylsulfonylpiperidine-4-carboxylic acid' _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 14 _Chem_comp.InChI_code InChI=1S/C8H15NO4S/c1-2-14(12,13)9-5-3-7(4-6-9)8(10)11/h7H,2-6H2,1H3,(H,10,11) _Chem_comp.Synonyms P5_D09 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C8H15NO4S _Chem_comp.Formula_weight 221.27399999999986 _Chem_comp.Formula_mono_iso_wt_nat 221.072178965 _Chem_comp.Formula_mono_iso_wt_13C 229.09901766900003 _Chem_comp.Formula_mono_iso_wt_15N 222.069213858 _Chem_comp.Formula_mono_iso_wt_13C_15N 230.09605256200004 _Chem_comp.Image_file_name bmse011452.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011452.sdf _Chem_comp.Struct_file_format sdf 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 O=C(O)C1CCN(CC1)S(=O)(=O)CC SMILES Bruker_TopSpin_FBS na bmse011452 Z53825020 CCS(=O)(=O)N1CCC(C(=O)O)CC1 SMILES_CANONICAL RDKit 2017.09.3 bmse011452 Z53825020 CCS(=O)(=O)N1CCC(C(=O)O)CC1 SMILES_ISOMERIC RDKit 2017.09.3 bmse011452 Z53825020 CCS(=O)(=O)N1CCC(C(=O)O)CC1 SMILES RDKit 2017.09.3 bmse011452 Z53825020 CCS(=O)(=O)N1CCC(CC1)C(=O)O SMILES_CANONICAL OpenBabel 2.3.2 bmse011452 Z53825020 CCS(=O)(=O)N1CCC(CC1)C(=O)O SMILES OpenBabel 2.3.2 bmse011452 Z53825020 InChI=1S/C8H15NO4S/c1-2-14(12,13)9-5-3-7(4-6-9)8(10)11/h7H,2-6H2,1H3,(H,10,11) InChI OpenBabel 2.3.2 bmse011452 Z53825020 FXILSJTWIHHRJV-UHFFFAOYSA-N InChI_KEY OpenBabel 2.3.2 bmse011452 Z53825020 InChI=1S/C8H15NO4S/c1-2-14(12,13)9-5-3-7(4-6-9)8(10)11/h7H,2-6H2,1H3,(H,10,11) InChI ALATIS na bmse011452 Z53825020 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '1-ethylsulfonylpiperidine-4-carboxylic acid' 'IUPAC NAME' http://cactus.nci.nih.gov/chemical/structure na bmse011452 Z53825020 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C N 0 no 1 bmse011452 Z53825020 C2 C N 0 no 2 bmse011452 Z53825020 C3 C N 0 no 3 bmse011452 Z53825020 C4 C N 0 no 4 bmse011452 Z53825020 C5 C N 0 no 5 bmse011452 Z53825020 C6 C N 0 no 6 bmse011452 Z53825020 C7 C N 0 no 7 bmse011452 Z53825020 C8 C N 0 no 8 bmse011452 Z53825020 N9 N N 0 no 9 bmse011452 Z53825020 O10 O N 0 no 10 bmse011452 Z53825020 O11 O N 0 no 11 bmse011452 Z53825020 O12 O N 0 no 12 bmse011452 Z53825020 O13 O N 0 no 13 bmse011452 Z53825020 S14 S N 0 no 14 bmse011452 Z53825020 H15 H N 0 no 15 bmse011452 Z53825020 H16 H N 0 no 16 bmse011452 Z53825020 H17 H N 0 no 17 bmse011452 Z53825020 H18 H N 0 no 18 bmse011452 Z53825020 H19 H N 0 no 19 bmse011452 Z53825020 H20 H N 0 no 20 bmse011452 Z53825020 H21 H N 0 no 21 bmse011452 Z53825020 H22 H N 0 no 22 bmse011452 Z53825020 H23 H N 0 no 23 bmse011452 Z53825020 H24 H N 0 no 24 bmse011452 Z53825020 H25 H N 0 no 25 bmse011452 Z53825020 H26 H N 0 no 26 bmse011452 Z53825020 H27 H N 0 no 27 bmse011452 Z53825020 H28 H N 0 no 28 bmse011452 Z53825020 H29 H N 0 no 29 bmse011452 Z53825020 stop_ loop_ _Atom_nomenclature.Naming_system _Atom_nomenclature.Atom_name _Atom_nomenclature.Atom_ID _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID author C14 C1 bmse011452 Z53825020 author C12 C2 bmse011452 Z53825020 author C10 C3 bmse011452 Z53825020 author C11 C4 bmse011452 Z53825020 author C6 C5 bmse011452 Z53825020 author C7 C6 bmse011452 Z53825020 author C8 C7 bmse011452 Z53825020 author C3 C8 bmse011452 Z53825020 author N2 N9 bmse011452 Z53825020 author O9 O10 bmse011452 Z53825020 author O13 O11 bmse011452 Z53825020 author O4 O12 bmse011452 Z53825020 author O5 O13 bmse011452 Z53825020 author S1 S14 bmse011452 Z53825020 author H27 H15 bmse011452 Z53825020 author H29 H16 bmse011452 Z53825020 author H28 H17 bmse011452 Z53825020 author H24 H18 bmse011452 Z53825020 author H25 H19 bmse011452 Z53825020 author H20 H20 bmse011452 Z53825020 author H21 H21 bmse011452 Z53825020 author H22 H22 bmse011452 Z53825020 author H23 H23 bmse011452 Z53825020 author H15 H24 bmse011452 Z53825020 author H16 H25 bmse011452 Z53825020 author H17 H26 bmse011452 Z53825020 author H18 H27 bmse011452 Z53825020 author H19 H28 bmse011452 Z53825020 author H26 H29 bmse011452 Z53825020 ALATIS C1 C1 bmse011452 Z53825020 ALATIS C2 C2 bmse011452 Z53825020 ALATIS C3 C3 bmse011452 Z53825020 ALATIS C4 C4 bmse011452 Z53825020 ALATIS C5 C5 bmse011452 Z53825020 ALATIS C6 C6 bmse011452 Z53825020 ALATIS C7 C7 bmse011452 Z53825020 ALATIS C8 C8 bmse011452 Z53825020 ALATIS N9 N9 bmse011452 Z53825020 ALATIS O10 O10 bmse011452 Z53825020 ALATIS O11 O11 bmse011452 Z53825020 ALATIS O12 O12 bmse011452 Z53825020 ALATIS O13 O13 bmse011452 Z53825020 ALATIS S14 S14 bmse011452 Z53825020 ALATIS H15 H15 bmse011452 Z53825020 ALATIS H16 H16 bmse011452 Z53825020 ALATIS H17 H17 bmse011452 Z53825020 ALATIS H18 H18 bmse011452 Z53825020 ALATIS H19 H19 bmse011452 Z53825020 ALATIS H20 H20 bmse011452 Z53825020 ALATIS H21 H21 bmse011452 Z53825020 ALATIS H22 H22 bmse011452 Z53825020 ALATIS H23 H23 bmse011452 Z53825020 ALATIS H24 H24 bmse011452 Z53825020 ALATIS H25 H25 bmse011452 Z53825020 ALATIS H26 H26 bmse011452 Z53825020 ALATIS H27 H27 bmse011452 Z53825020 ALATIS H28 H28 bmse011452 Z53825020 ALATIS H29 H29 bmse011452 Z53825020 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 carbonyl DOUB O10 C8 no N 1 bmse011452 Z53825020 2 covalent DOUB O12 S14 no N 2 bmse011452 Z53825020 3 covalent DOUB O13 S14 no N 3 bmse011452 Z53825020 4 covalent SING C1 C2 no N 4 bmse011452 Z53825020 5 covalent SING C1 H15 no N 5 bmse011452 Z53825020 6 covalent SING C1 H16 no N 6 bmse011452 Z53825020 7 covalent SING C1 H17 no N 7 bmse011452 Z53825020 8 covalent SING C2 S14 no N 8 bmse011452 Z53825020 9 covalent SING C2 H18 no N 9 bmse011452 Z53825020 10 covalent SING C2 H19 no N 10 bmse011452 Z53825020 11 covalent SING C3 C5 no N 11 bmse011452 Z53825020 12 covalent SING C3 H20 no N 12 bmse011452 Z53825020 13 covalent SING C3 H21 no N 13 bmse011452 Z53825020 14 covalent SING C4 C6 no N 14 bmse011452 Z53825020 15 covalent SING C4 H22 no N 15 bmse011452 Z53825020 16 covalent SING C4 H23 no N 16 bmse011452 Z53825020 17 covalent SING C5 N9 no N 17 bmse011452 Z53825020 18 covalent SING C5 H24 no N 18 bmse011452 Z53825020 19 covalent SING C5 H25 no N 19 bmse011452 Z53825020 20 covalent SING C6 N9 no N 20 bmse011452 Z53825020 21 covalent SING C6 H26 no N 21 bmse011452 Z53825020 22 covalent SING C6 H27 no N 22 bmse011452 Z53825020 23 covalent SING C7 C3 no N 23 bmse011452 Z53825020 24 covalent SING C7 C4 no N 24 bmse011452 Z53825020 25 covalent SING C7 H28 no N 25 bmse011452 Z53825020 26 covalent SING C8 C7 no N 26 bmse011452 Z53825020 27 covalent SING N9 S14 no N 27 bmse011452 Z53825020 28 ester SING O11 C8 no N 28 bmse011452 Z53825020 29 covalent SING O11 H29 no N 29 bmse011452 Z53825020 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011452 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Z53825020 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011452 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011452 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011452 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011452 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011452 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011452 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011452 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 bmse011452 _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 6.0 ? pH bmse011452 1 pressure 1 . atm bmse011452 1 temperature 298 0.1 K bmse011452 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011452 _Software.ID 1 _Software.Name TopSpin _Software.Version 4.0.3 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/ bmse011452 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011452 1 'peak picking' bmse011452 1 processing bmse011452 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_Bruker _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_Bruker _NMR_spectrometer.Entry_ID bmse011452 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse011452 _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 $spectrometer_Bruker bmse011452 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory 'NMR experiment directory' nmr/set01/ bmse011452 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011452 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011452 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011452 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011452 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set _Chem_shift_reference.Entry_ID bmse011452 _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 TSP 'methyl protons' ppm 0.0 internal direct 1.0 bmse011452 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H _Spectral_peak_list.Entry_ID bmse011452 _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.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 600.1728185 H 1 'Full H' 12.0157698570257 ppm bmse011452 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse011452 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011452 1 4 bmse011452 1 5 bmse011452 1 6 bmse011452 1 7 bmse011452 1 9 bmse011452 1 10 bmse011452 1 11 bmse011452 1 12 bmse011452 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Details _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 1.5245 10,11_ddd bmse011452 1 2 1 3.6024 12_m_Q3 bmse011452 1 3 1 4.6500 SUP bmse011452 1 4 1 2.6033 DMSO bmse011452 1 5 1 1.8630 10,11_dd_Q1 bmse011452 1 6 1 3.0968 6,7_q bmse011452 1 7 1 2.8555 6,7_m_Q2 bmse011452 1 8 1 1.2335 14_t bmse011452 1 9 1 2.2158 8_m bmse011452 1 stop_ loop_ _Peak_coupling.ID _Peak_coupling.Peak_ID _Peak_coupling.Spectral_dim_ID _Peak_coupling.Coupling_val _Peak_coupling.Entry_ID _Peak_coupling.Spectral_peak_list_ID 1 1 1 25.0615 bmse011452 1 2 1 1 12.0768 bmse011452 1 3 1 1 4.0439 bmse011452 1 4 2 1 3.6753 bmse011452 1 5 3 1 0.0000 bmse011452 1 6 4 1 1.9807 bmse011452 1 7 5 1 13.8099 bmse011452 1 8 5 1 2.8060 bmse011452 1 9 6 1 7.4093 bmse011452 1 10 7 1 5.3699 bmse011452 1 11 8 1 7.3726 bmse011452 1 12 9 1 3.8514 bmse011452 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011452 1 2 bmse011452 1 3 bmse011452 1 4 bmse011452 1 5 bmse011452 1 6 bmse011452 1 7 bmse011452 1 8 bmse011452 1 9 bmse011452 1 10 bmse011452 1 11 bmse011452 1 12 bmse011452 1 13 bmse011452 1 14 bmse011452 1 15 bmse011452 1 16 bmse011452 1 17 bmse011452 1 18 bmse011452 1 19 bmse011452 1 20 bmse011452 1 21 bmse011452 1 22 bmse011452 1 23 bmse011452 1 24 bmse011452 1 25 bmse011452 1 26 bmse011452 1 27 bmse011452 1 28 bmse011452 1 29 bmse011452 1 30 bmse011452 1 31 bmse011452 1 32 bmse011452 1 33 bmse011452 1 34 bmse011452 1 35 bmse011452 1 36 bmse011452 1 37 bmse011452 1 38 bmse011452 1 39 bmse011452 1 40 bmse011452 1 41 bmse011452 1 42 bmse011452 1 43 bmse011452 1 44 bmse011452 1 45 bmse011452 1 46 bmse011452 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 1.5589 bmse011452 1 2 1 1.5521 bmse011452 1 3 1 1.5387 bmse011452 1 4 1 1.5321 bmse011452 1 5 1 1.5171 bmse011452 1 6 1 1.5105 bmse011452 1 7 1 1.4971 bmse011452 1 8 1 1.4902 bmse011452 1 9 1 3.6177 bmse011452 1 10 1 3.6128 bmse011452 1 11 1 3.6078 bmse011452 1 12 1 3.5970 bmse011452 1 13 1 3.5921 bmse011452 1 14 1 3.5871 bmse011452 1 15 1 4.6500 bmse011452 1 16 1 2.5967 bmse011452 1 17 1 2.6003 bmse011452 1 18 1 2.6033 bmse011452 1 19 1 2.6060 bmse011452 1 20 1 2.6099 bmse011452 1 21 1 1.8768 bmse011452 1 22 1 1.8721 bmse011452 1 23 1 1.8537 bmse011452 1 24 1 1.8492 bmse011452 1 25 1 3.0783 bmse011452 1 26 1 3.0906 bmse011452 1 27 1 3.1031 bmse011452 1 28 1 3.1153 bmse011452 1 29 1 2.8779 bmse011452 1 30 1 2.8737 bmse011452 1 31 1 2.8576 bmse011452 1 32 1 2.8535 bmse011452 1 33 1 2.8374 bmse011452 1 34 1 2.8332 bmse011452 1 35 1 1.2212 bmse011452 1 36 1 1.2335 bmse011452 1 37 1 1.2458 bmse011452 1 38 1 2.2415 bmse011452 1 39 1 2.2351 bmse011452 1 40 1 2.2287 bmse011452 1 41 1 2.2219 bmse011452 1 42 1 2.2157 bmse011452 1 43 1 2.2094 bmse011452 1 44 1 2.2026 bmse011452 1 45 1 2.1964 bmse011452 1 46 1 2.1902 bmse011452 1 stop_ save_