data_bmse011742 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011742 _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/bmse011742 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011742 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. . bmse011742 2 Christian Richter C. . bmse011742 3 Till Kuehn T. . bmse011742 4 Kamal Azzaoui K. . bmse011742 5 Marcel Blommers M. J.J. bmse011742 6 Rebecca 'Del Conte' R. . bmse011742 7 Marco Fragai M. . bmse011742 8 Nils Trieloff N. . bmse011742 9 Peter Schmieder P. . bmse011742 10 Marc Nazare M. . bmse011742 11 Edgar Specker E. . bmse011742 12 Vladimir Ivanov V. . bmse011742 13 Hartmut Oschkinat H. . bmse011742 14 Lucia Banci L. . bmse011742 15 Harald Schwalbe H. . bmse011742 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011742 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011742 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 10 bmse011742 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Type _Release.Author _Release.Entry_ID 1 NMR-STAR 3.2.11.4 2020-09-15 original author bmse011742 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011742.sdf sdf na 'Structure Definition File' bmse011742 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011742 _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. . bmse011742 1 2 Christian Richter C. . bmse011742 1 3 Till Kuehn T. . bmse011742 1 4 Kamal Azzaoui K. . bmse011742 1 5 Marcel Blommers M. J.J. bmse011742 1 6 Rebecca 'Del Conte' R. . bmse011742 1 7 Marco Fragai M. . bmse011742 1 8 Nils Trieloff N. . bmse011742 1 9 Peter Schmieder P. . bmse011742 1 10 Marc Nazare M. . bmse011742 1 11 Edgar Specker E. . bmse011742 1 12 Vladimir Ivanov V. . bmse011742 1 13 Hartmut Oschkinat H. . bmse011742 1 14 Lucia Banci L. . bmse011742 1 15 Harald Schwalbe H. . bmse011742 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011742 _Assembly.ID 1 _Assembly.Name 1-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide _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 Z2643472210 1 $entity_1 yes native no no bmse011742 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 Z2643472210 C1 C bmse011742 1 2 1 1 1 1 Z2643472210 C2 C bmse011742 1 3 1 1 1 1 Z2643472210 C3 C bmse011742 1 4 1 1 1 1 Z2643472210 C4 C bmse011742 1 5 1 1 1 1 Z2643472210 C5 C bmse011742 1 6 1 1 1 1 Z2643472210 C6 C bmse011742 1 7 1 1 1 1 Z2643472210 C7 C bmse011742 1 8 1 1 1 1 Z2643472210 C8 C bmse011742 1 9 1 1 1 1 Z2643472210 C9 C bmse011742 1 10 1 1 1 1 Z2643472210 C10 C bmse011742 1 11 1 1 1 1 Z2643472210 N11 N bmse011742 1 12 1 1 1 1 Z2643472210 N12 N bmse011742 1 13 1 1 1 1 Z2643472210 N13 N bmse011742 1 14 1 1 1 1 Z2643472210 O14 O bmse011742 1 15 1 1 1 1 Z2643472210 O15 O bmse011742 1 16 1 1 1 1 Z2643472210 H16 H bmse011742 1 17 1 1 1 1 Z2643472210 H17 H bmse011742 1 18 1 1 1 1 Z2643472210 H18 H bmse011742 1 19 1 1 1 1 Z2643472210 H19 H bmse011742 1 20 1 1 1 1 Z2643472210 H20 H bmse011742 1 21 1 1 1 1 Z2643472210 H21 H bmse011742 1 22 1 1 1 1 Z2643472210 H22 H bmse011742 1 23 1 1 1 1 Z2643472210 H23 H bmse011742 1 24 1 1 1 1 Z2643472210 H24 H bmse011742 1 25 1 1 1 1 Z2643472210 H25 H bmse011742 1 26 1 1 1 1 Z2643472210 H26 H bmse011742 1 27 1 1 1 1 Z2643472210 H27 H bmse011742 1 28 1 1 1 1 Z2643472210 H28 H bmse011742 1 29 1 1 1 1 Z2643472210 H29 H bmse011742 1 30 1 1 1 1 Z2643472210 H30 H bmse011742 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011742 _Entity.ID 1 _Entity.Name 1-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z2643472210 _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 209.24499999999986 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 Z2643472210 $chem_comp_1 bmse011742 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 bmse011742 _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 bmse011742 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 bmse011742 _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' bmse011742 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 bmse011742 _Chem_comp.ID Z2643472210 _Chem_comp.Provenance iNEXT _Chem_comp.Name 1-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 15 _Chem_comp.InChI_code InChI=1S/C10H15N3O2/c1-13-5-4-9(12-13)10(14)11-7-8-3-2-6-15-8/h4-5,8H,2-3,6-7H2,1H3,(H,11,14)/t8-/m0/s1 _Chem_comp.Synonyms P8_F09 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C10H15N3O2 _Chem_comp.Formula_weight 209.24499999999986 _Chem_comp.Formula_mono_iso_wt_nat 209.116426735 _Chem_comp.Formula_mono_iso_wt_13C 219.14997511500005 _Chem_comp.Formula_mono_iso_wt_15N 212.10753141400002 _Chem_comp.Formula_mono_iso_wt_13C_15N 222.14107979400006 _Chem_comp.Image_file_name bmse011742.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011742.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(NCC1OCCC1)C2=NN(C=C2)C SMILES Bruker_TopSpin_FBS na bmse011742 Z2643472210 Cn1ccc(C(=O)NCC2CCCO2)n1 SMILES_CANONICAL RDKit 2017.09.3 bmse011742 Z2643472210 Cn1ccc(C(=O)NCC2CCCO2)n1 SMILES_ISOMERIC RDKit 2017.09.3 bmse011742 Z2643472210 Cn1ccc(C(=O)NCC2CCCO2)n1 SMILES RDKit 2017.09.3 bmse011742 Z2643472210 Cn1ccc(n1)C(=O)NC[C@@H]1CCCO1 SMILES_CANONICAL OpenBabel 2.3.2 bmse011742 Z2643472210 Cn1ccc(n1)C(=O)NC[C@@H]1CCCO1 SMILES OpenBabel 2.3.2 bmse011742 Z2643472210 InChI=1S/C10H15N3O2/c1-13-5-4-9(12-13)10(14)11-7-8-3-2-6-15-8/h4-5,8H,2-3,6-7H2,1H3,(H,11,14)/t8-/m0/s1 InChI OpenBabel 2.3.2 bmse011742 Z2643472210 WBAZBPMBDLSPCX-QMMMGPOBSA-N InChI_KEY OpenBabel 2.3.2 bmse011742 Z2643472210 InChI=1S/C10H15N3O2/c1-13-5-4-9(12-13)10(14)11-7-8-3-2-6-15-8/h4-5,8H,2-3,6-7H2,1H3,(H,11,14)/t8-/m0/s1 InChI ALATIS na bmse011742 Z2643472210 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 bmse011742 Z2643472210 C2 C N 0 no 2 bmse011742 Z2643472210 C3 C N 0 no 3 bmse011742 Z2643472210 C4 C N 0 yes 4 bmse011742 Z2643472210 C5 C N 0 yes 5 bmse011742 Z2643472210 C6 C N 0 no 6 bmse011742 Z2643472210 C7 C N 0 no 7 bmse011742 Z2643472210 C8 C S 0 no 8 bmse011742 Z2643472210 C9 C N 0 yes 9 bmse011742 Z2643472210 C10 C N 0 no 10 bmse011742 Z2643472210 N11 N N 0 no 11 bmse011742 Z2643472210 N12 N N 0 yes 12 bmse011742 Z2643472210 N13 N N 0 yes 13 bmse011742 Z2643472210 O14 O N 0 no 14 bmse011742 Z2643472210 O15 O N 0 no 15 bmse011742 Z2643472210 H16 H N 0 no 16 bmse011742 Z2643472210 H17 H N 0 no 17 bmse011742 Z2643472210 H18 H N 0 no 18 bmse011742 Z2643472210 H19 H N 0 no 19 bmse011742 Z2643472210 H20 H N 0 no 20 bmse011742 Z2643472210 H21 H N 0 no 21 bmse011742 Z2643472210 H22 H N 0 no 22 bmse011742 Z2643472210 H23 H N 0 no 23 bmse011742 Z2643472210 H24 H N 0 no 24 bmse011742 Z2643472210 H25 H N 0 no 25 bmse011742 Z2643472210 H26 H N 0 no 26 bmse011742 Z2643472210 H27 H N 0 no 27 bmse011742 Z2643472210 H28 H N 0 no 28 bmse011742 Z2643472210 H29 H N 0 no 29 bmse011742 Z2643472210 H30 H N 0 no 30 bmse011742 Z2643472210 stop_ loop_ _Atom_nomenclature.Naming_system _Atom_nomenclature.Atom_name _Atom_nomenclature.Atom_ID _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID author C12 C1 bmse011742 Z2643472210 author C15 C2 bmse011742 Z2643472210 author C14 C3 bmse011742 Z2643472210 author C3 C4 bmse011742 Z2643472210 author C6 C5 bmse011742 Z2643472210 author C13 C6 bmse011742 Z2643472210 author C10 C7 bmse011742 Z2643472210 author C11 C8 bmse011742 Z2643472210 author C1 C9 bmse011742 Z2643472210 author C4 C10 bmse011742 Z2643472210 author N7 N11 bmse011742 Z2643472210 author N2 N12 bmse011742 Z2643472210 author N5 N13 bmse011742 Z2643472210 author O8 O14 bmse011742 Z2643472210 author O9 O15 bmse011742 Z2643472210 author H22 H16 bmse011742 Z2643472210 author H23 H17 bmse011742 Z2643472210 author H24 H18 bmse011742 Z2643472210 author H29 H19 bmse011742 Z2643472210 author H30 H20 bmse011742 Z2643472210 author H27 H21 bmse011742 Z2643472210 author H28 H22 bmse011742 Z2643472210 author H16 H23 bmse011742 Z2643472210 author H17 H24 bmse011742 Z2643472210 author H25 H25 bmse011742 Z2643472210 author H26 H26 bmse011742 Z2643472210 author H19 H27 bmse011742 Z2643472210 author H20 H28 bmse011742 Z2643472210 author H21 H29 bmse011742 Z2643472210 author H18 H30 bmse011742 Z2643472210 ALATIS C1 C1 bmse011742 Z2643472210 ALATIS C2 C2 bmse011742 Z2643472210 ALATIS C3 C3 bmse011742 Z2643472210 ALATIS C4 C4 bmse011742 Z2643472210 ALATIS C5 C5 bmse011742 Z2643472210 ALATIS C6 C6 bmse011742 Z2643472210 ALATIS C7 C7 bmse011742 Z2643472210 ALATIS C8 C8 bmse011742 Z2643472210 ALATIS C9 C9 bmse011742 Z2643472210 ALATIS C10 C10 bmse011742 Z2643472210 ALATIS N11 N11 bmse011742 Z2643472210 ALATIS N12 N12 bmse011742 Z2643472210 ALATIS N13 N13 bmse011742 Z2643472210 ALATIS O14 O14 bmse011742 Z2643472210 ALATIS O15 O15 bmse011742 Z2643472210 ALATIS H16 H16 bmse011742 Z2643472210 ALATIS H17 H17 bmse011742 Z2643472210 ALATIS H18 H18 bmse011742 Z2643472210 ALATIS H19 H19 bmse011742 Z2643472210 ALATIS H20 H20 bmse011742 Z2643472210 ALATIS H21 H21 bmse011742 Z2643472210 ALATIS H22 H22 bmse011742 Z2643472210 ALATIS H23 H23 bmse011742 Z2643472210 ALATIS H24 H24 bmse011742 Z2643472210 ALATIS H25 H25 bmse011742 Z2643472210 ALATIS H26 H26 bmse011742 Z2643472210 ALATIS H27 H27 bmse011742 Z2643472210 ALATIS H28 H28 bmse011742 Z2643472210 ALATIS H29 H29 bmse011742 Z2643472210 ALATIS H30 H30 bmse011742 Z2643472210 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 covalent AROM C4 C9 yes N 1 bmse011742 Z2643472210 2 covalent AROM C5 C4 yes N 2 bmse011742 Z2643472210 3 covalent AROM C5 N13 yes N 3 bmse011742 Z2643472210 4 covalent AROM N12 C9 yes N 4 bmse011742 Z2643472210 5 covalent AROM N13 N12 yes N 5 bmse011742 Z2643472210 6 carbonyl DOUB O14 C10 no N 6 bmse011742 Z2643472210 7 covalent SING C1 N13 no N 7 bmse011742 Z2643472210 8 covalent SING C1 H16 no N 8 bmse011742 Z2643472210 9 covalent SING C1 H17 no N 9 bmse011742 Z2643472210 10 covalent SING C1 H18 no N 10 bmse011742 Z2643472210 11 covalent SING C2 C3 no N 11 bmse011742 Z2643472210 12 covalent SING C2 H19 no N 12 bmse011742 Z2643472210 13 covalent SING C2 H20 no N 13 bmse011742 Z2643472210 14 covalent SING C3 C8 no N 14 bmse011742 Z2643472210 15 covalent SING C3 H21 no N 15 bmse011742 Z2643472210 16 covalent SING C3 H22 no N 16 bmse011742 Z2643472210 17 covalent SING C4 H23 no N 17 bmse011742 Z2643472210 18 covalent SING C5 H24 no N 18 bmse011742 Z2643472210 19 covalent SING C6 C2 no N 19 bmse011742 Z2643472210 20 covalent SING C6 O15 no N 20 bmse011742 Z2643472210 21 covalent SING C6 H25 no N 21 bmse011742 Z2643472210 22 covalent SING C6 H26 no N 22 bmse011742 Z2643472210 23 covalent SING C7 N11 no N 23 bmse011742 Z2643472210 24 covalent SING C7 H27 no N 24 bmse011742 Z2643472210 25 covalent SING C7 H28 no N 25 bmse011742 Z2643472210 26 covalent SING C8 C7 no N 26 bmse011742 Z2643472210 27 covalent SING C8 H29 no N 27 bmse011742 Z2643472210 28 covalent SING C10 C9 no N 28 bmse011742 Z2643472210 29 amide SING N11 C10 no N 29 bmse011742 Z2643472210 30 covalent SING N11 H30 no N 30 bmse011742 Z2643472210 31 covalent SING O15 C8 no N 31 bmse011742 Z2643472210 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_ID _Chem_comp_db_link.Comp_ID no 'wwPDB CCD' JGY 'comp ID' bmse011742 Z2643472210 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011742 _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 Z2643472210 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011742 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011742 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011742 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011742 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011742 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011742 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011742 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 bmse011742 _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 bmse011742 1 pressure 1 . atm bmse011742 1 temperature 298 0.1 K bmse011742 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011742 _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/ bmse011742 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011742 1 'peak picking' bmse011742 1 processing bmse011742 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 bmse011742 _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 bmse011742 _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 bmse011742 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/ bmse011742 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011742 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011742 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011742 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011742 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 bmse011742 _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 bmse011742 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 bmse011742 _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 bmse011742 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 bmse011742 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011742 1 2 bmse011742 1 3 bmse011742 1 4 bmse011742 1 5 bmse011742 1 6 bmse011742 1 7 bmse011742 1 8 bmse011742 1 9 bmse011742 1 10 bmse011742 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 6.6571 3_d bmse011742 1 2 1 3.7069 13_m_Q3 bmse011742 1 3 1 4.6500 SUP bmse011742 1 4 1 2.6028 DMSO bmse011742 1 5 1 3.8436 12,13_m bmse011742 1 6 1 7.5814 6_d bmse011742 1 7 1 3.3974 10_m bmse011742 1 8 1 1.8548 14,15_m bmse011742 1 9 1 1.9786 15_m_Q2 bmse011742 1 10 1 1.5797 14_m_Q1 bmse011742 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 2.4209 bmse011742 1 2 2 1 7.2993 bmse011742 1 3 3 1 0.0000 bmse011742 1 4 4 1 1.9532 bmse011742 1 5 5 1 99.5889 bmse011742 1 6 6 1 2.3108 bmse011742 1 7 7 1 5.9971 bmse011742 1 8 8 1 80.7197 bmse011742 1 9 9 1 5.5753 bmse011742 1 10 10 1 7.0205 bmse011742 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011742 1 2 bmse011742 1 3 bmse011742 1 4 bmse011742 1 5 bmse011742 1 6 bmse011742 1 7 bmse011742 1 8 bmse011742 1 9 bmse011742 1 10 bmse011742 1 11 bmse011742 1 12 bmse011742 1 13 bmse011742 1 14 bmse011742 1 15 bmse011742 1 16 bmse011742 1 17 bmse011742 1 18 bmse011742 1 19 bmse011742 1 20 bmse011742 1 21 bmse011742 1 22 bmse011742 1 23 bmse011742 1 24 bmse011742 1 25 bmse011742 1 26 bmse011742 1 27 bmse011742 1 28 bmse011742 1 29 bmse011742 1 30 bmse011742 1 31 bmse011742 1 32 bmse011742 1 33 bmse011742 1 34 bmse011742 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 6.6550 bmse011742 1 2 1 6.6591 bmse011742 1 3 1 3.7252 bmse011742 1 4 1 3.7125 bmse011742 1 5 1 3.7019 bmse011742 1 6 1 3.6887 bmse011742 1 7 1 4.6500 bmse011742 1 8 1 2.5963 bmse011742 1 9 1 2.6000 bmse011742 1 10 1 2.6029 bmse011742 1 11 1 2.6056 bmse011742 1 12 1 2.6093 bmse011742 1 13 1 3.9266 bmse011742 1 14 1 3.7607 bmse011742 1 15 1 7.5795 bmse011742 1 16 1 7.5833 bmse011742 1 17 1 3.4074 bmse011742 1 18 1 3.3973 bmse011742 1 19 1 3.3874 bmse011742 1 20 1 1.9220 bmse011742 1 21 1 1.7875 bmse011742 1 22 1 2.0065 bmse011742 1 23 1 1.9938 bmse011742 1 24 1 1.9850 bmse011742 1 25 1 1.9760 bmse011742 1 26 1 1.9718 bmse011742 1 27 1 1.9625 bmse011742 1 28 1 1.9507 bmse011742 1 29 1 1.6090 bmse011742 1 30 1 1.5971 bmse011742 1 31 1 1.5837 bmse011742 1 32 1 1.5758 bmse011742 1 33 1 1.5626 bmse011742 1 34 1 1.5505 bmse011742 1 stop_ save_