cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10018419
title: NMR data for tetramethyl (2,5-dioxotetrahydrofuran-3,4-diyl)bis(phosphonate) , phosphonic acid, (tetrahydro-2,5-dioxo-3,4-furandiyl)bis-, tetramethyl ester , InChI=1S/C8H14O9P2/c1-13-18(11,14-2)5-6(8(10)17-7(5)9)19(12,15-3)16-4/h5-6H,1-4H3 (INChI), CPLWZYHYYGGMBO-UHFFFAOYSA-N (InChI Key), InChI=1/C8H14O9P2/c1-13-18(11,14-2)5-6(8(10)17-7(5)9)19(12,15-3)16-4/h5-6H,1-4H3 (InChI with fixed H layer), O=C1OC(=O)C(C1P(=O)(OC)OC)P(=O)(OC)OC (SMILES)
DOI: 10.18716/nmrshiftdb2/10021607
title: NMR data for 2-bromo-5-tert-butylcyclohex-1-ene-1-carbaldehyde , 1-cyclohexene-1-carboxaldehyde, 2-bromo-5-(1,1-dimethylethyl)- , InChI=1S/C11H17BrO/c1-11(2,3)9-4-5-10(12)8(6-9)7-13/h7,9H,4-6H2,1-3H3 (INChI), FFZGEZXRSAKQHQ-UHFFFAOYSA-N (InChI Key), InChI=1/C11H17BrO/c1-11(2,3)9-4-5-10(12)8(6-9)7-13/h7,9H,4-6H2,1-3H3 (InChI with fixed H layer), O=CC1=C(Br)CCC(C1)C(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018625
title: NMR data for 3-methoxy-8-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol , 6H-dibenzo[a,g]quinolizine-2,9-diol, 5,8,13,13a-tetrahydro-3-methoxy-8-methyl- , InChI=1S/C19H21NO3/c1-11-19-13(4-3-5-16(19)21)8-15-14-10-17(22)18(23-2)9-12(14)6-7-20(11)15/h3-5,9-11,15,21-22H,6-8H2,1-2H3 (INChI), KORRMVPBTCIUPT-UHFFFAOYSA-N (InChI Key), InChI=1/C19H21NO3/c1-11-19-13(4-3-5-16(19)21)8-15-14-10-17(22)18(23-2)9-12(14)6-7-20(11)15/h3-5,9-11,15,21-22H,6-8H2,1-2H3 (InChI with fixed H layer), Oc1cccc2c1C(N3CCc4cc(OC)c(O)cc4C3C2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023622
title: NMR data for (1Z)-N-1,3-benzothiazol-2-yl-2,2,2-trichloroethanimidic acid , ethanimidic acid, N-2-benzothiazolyl-2,2,2-trichloro-, (1Z)- , InChI=1S/C9H5Cl3N2OS/c10-9(11,12)7(15)14-8-13-5-3-1-2-4-6(5)16-8/h1-4H,(H,13,14,15) (INChI), KWWXKFZCEUIVOH-UHFFFAOYSA-N (InChI Key), InChI=1/C9H5Cl3N2OS/c10-9(11,12)7(15)14-8-13-5-3-1-2-4-6(5)16-8/h1-4H,(H,13,14,15)/f/h15H/b14-7- (InChI with fixed H layer), ClC(Cl)(Cl)C(O)=Nc1nc2ccccc2s1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019410
title: NMR data for rel-(1R,2S,4R,6R)-4-methyltetrahydrospiro[3,7-dioxabicyclo[4.1.0]heptane-2,2'-pyran] , spiro[3,7-dioxabicyclo[4.1.0]heptane-2,2'-[2H]pyran], tetrahydro-4-methyl-, (1R,2S,4R,6R)- , InChI=1S/C10H16O3/c1-7-6-8-9(12-8)10(13-7)4-2-3-5-11-10/h7-9H,2-6H2,1H3/t7-,8-,9-,10+/m1/s1 (INChI), YKSMOCIHRYWMAV-KYXWUPHJSA-N (InChI Key), InChI=1/C10H16O3/c1-7-6-8-9(12-8)10(13-7)4-2-3-5-11-10/h7-9H,2-6H2,1H3/t7-,8-,9-,10+/m1/s1 (InChI with fixed H layer), O1CCCCC12OC(C)CC3OC32 (SMILES), C([H])([H])([H])C1([H])C([H])([H])C2([H])C([H])(C3(C([H])([H])C([H])([H])C([H])([H])C([H])([H])O3)O1)O2 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018011
title: NMR data for 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2-(2-methoxy-6-methylphenyl)ethyl acetate , 1H-pyrrole-2,5-dione, 1-[2-(acetyloxy)-1-(2-methoxy-6-methylphenyl)ethyl]- , InChI=1S/C16H17NO5/c1-10-5-4-6-13(21-3)16(10)12(9-22-11(2)18)17-14(19)7-8-15(17)20/h4-8,12H,9H2,1-3H3 (INChI), VNMFSIGOBAKZNC-UHFFFAOYSA-N (InChI Key), InChI=1/C16H17NO5/c1-10-5-4-6-13(21-3)16(10)12(9-22-11(2)18)17-14(19)7-8-15(17)20/h4-8,12H,9H2,1-3H3 (InChI with fixed H layer), O=C(OCC(c1c(OC)cccc1C)N2C(=O)C=CC2=O)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023797
title: NMR data for (3,5-dichloropyrazin-2-yl)(4-methoxyphenyl)methanol , 2-pyrazinemethanol, 3,5-dichloro-alpha-(4-methoxyphenyl)- , InChI=1S/C12H10Cl2N2O2/c1-18-8-4-2-7(3-5-8)11(17)10-12(14)16-9(13)6-15-10/h2-6,11,17H,1H3 (INChI), ZVOXSALSXGFGCU-UHFFFAOYSA-N (InChI Key), InChI=1/C12H10Cl2N2O2/c1-18-8-4-2-7(3-5-8)11(17)10-12(14)16-9(13)6-15-10/h2-6,11,17H,1H3 (InChI with fixed H layer), Clc1nc(Cl)c(nc1)C(O)c2ccc(OC)cc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018013
title: NMR data for 1-(7-bromo-9H-beta-carbolin-1-yl)-3-methylbutan-1-amine , 9H-pyrido[3,4-b]indole-1-methanamine, 7-bromo-alpha-(2-methylpropyl)- , InChI=1S/C16H18BrN3/c1-9(2)7-13(18)16-15-12(5-6-19-16)11-4-3-10(17)8-14(11)20-15/h3-6,8-9,13,20H,7,18H2,1-2H3 (INChI), PWUUECLZOMPMHQ-UHFFFAOYSA-N (InChI Key), InChI=1/C16H18BrN3/c1-9(2)7-13(18)16-15-12(5-6-19-16)11-4-3-10(17)8-14(11)20-15/h3-6,8-9,13,20H,7,18H2,1-2H3 (InChI with fixed H layer), Brc1ccc2c(c1)[nH]c3c2ccnc3C(N)CC(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018837
title: NMR data for octahydro-5H-4,7-methanoinden-5-one , 4,7-methano-5H-inden-5-one, octahydro- , InChI=1S/C10H14O/c11-10-5-6-4-9(10)8-3-1-2-7(6)8/h6-9H,1-5H2 (INChI), OMIDXVJKZCPKEI-UHFFFAOYSA-N (InChI Key), InChI=1/C10H14O/c11-10-5-6-4-9(10)8-3-1-2-7(6)8/h6-9H,1-5H2 (InChI with fixed H layer), O=C1CC2CC1C3CCCC23 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022251
title: NMR data for 1-benzyl 5-tert-butyl N-[(9H-fluoren-9-ylmethoxy)carbonyl]glutamate , glutamic acid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 5-(1,1-dimethylethyl) 1-(phenylmethyl) ester , InChI=1S/C31H33NO6/c1-31(2,3)38-28(33)18-17-27(29(34)36-19-21-11-5-4-6-12-21)32-30(35)37-20-26-24-15-9-7-13-22(24)23-14-8-10-16-25(23)26/h4-16,26-27H,17-20H2,1-3H3,(H,32,35) (INChI), PTHXXVCUWKXXAN-UHFFFAOYSA-N (InChI Key), InChI=1/C31H33NO6/c1-31(2,3)38-28(33)18-17-27(29(34)36-19-21-11-5-4-6-12-21)32-30(35)37-20-26-24-15-9-7-13-22(24)23-14-8-10-16-25(23)26/h4-16,26-27H,17-20H2,1-3H3,(H,32,35)/f/h32H (InChI with fixed H layer), O=C(OCC1c2ccccc2-c3ccccc31)NC(C(=O)OCc4ccccc4)CCC(=O)OC(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023862
title: NMR data for 3-mesityl-8b-methyl-3a,8b-dihydro[1]benzothieno[2,3-d]isoxazole 4-oxide , [1]benzothieno[2,3-d]isoxazole, 3a,8b-dihydro-8b-methyl-3-(2,4,6-trimethylphenyl)-, 4-oxide , InChI=1S/C19H19NO2S/c1-11-9-12(2)16(13(3)10-11)17-18-19(4,22-20-17)14-7-5-6-8-15(14)23(18)21/h5-10,18H,1-4H3 (INChI), LGWRPFDXGFGPTQ-UHFFFAOYSA-N (InChI Key), InChI=1/C19H19NO2S/c1-11-9-12(2)16(13(3)10-11)17-18-19(4,22-20-17)14-7-5-6-8-15(14)23(18)21/h5-10,18H,1-4H3 (InChI with fixed H layer), O=S1c2ccccc2C3(ON=C(c4c(cc(cc4C)C)C)C13)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10021646
title: NMR data for 4-methyl-1-(5-methyl-2-furyl)pentan-1-ol , 2-furanmethanol, 5-methyl-alpha-(3-methylbutyl)- , InChI=1S/C11H18O2/c1-8(2)4-6-10(12)11-7-5-9(3)13-11/h5,7-8,10,12H,4,6H2,1-3H3 (INChI), ACPSKMCPUCDJJS-UHFFFAOYSA-N (InChI Key), InChI=1/C11H18O2/c1-8(2)4-6-10(12)11-7-5-9(3)13-11/h5,7-8,10,12H,4,6H2,1-3H3 (InChI with fixed H layer), OC(c1oc(cc1)C)CCC(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017698
title: NMR data for (3beta,8xi,9xi,14xi,16xi,17xi,22alpha)-spirosol-5-en-3-ol , spirosol-5-en-3-ol, (3beta,8xi,9xi,14xi,16xi,17xi,22alpha)- , InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16?,17-,19-,20?,21?,22?,23?,24?,25-,26-,27+/m0/s1 (INChI), KWVISVAMQJWJSZ-FRIVAIFRSA-N (InChI Key), InChI=1/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16?,17-,19-,20?,21?,22?,23?,24?,25-,26-,27+/m0/s1 (InChI with fixed H layer), OC1CC2=CCC3C(CCC4(C)C3CC5OC6(NCC(C)CC6)C(C)C54)C2(C)CC1 (SMILES), C([H])([H])([H])C1([H])C([H])([H])C([H])([H])C2(C([H])(C([H])([H])[H])C3([H])C([H])(C([H])([H])C4([H])C5([H])C([H])([H])C([H])=C6C([H])([H])C([H])(C([H])([H])C([H])([H])C6(C([H])([H])[H])C5([H])C([H])([H])C([H])([H])C43C([H])([H])[H])O[H])O2)N([H])C1([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10023934
title: NMR data for 4-[(4-methylphenyl)sulfinyl]aniline , benzenamine, 4-[(4-methylphenyl)sulfinyl]- , InChI=1S/C13H13NOS/c1-10-2-6-12(7-3-10)16(15)13-8-4-11(14)5-9-13/h2-9H,14H2,1H3 (INChI), LFOZWPOMCGQNOA-UHFFFAOYSA-N (InChI Key), InChI=1/C13H13NOS/c1-10-2-6-12(7-3-10)16(15)13-8-4-11(14)5-9-13/h2-9H,14H2,1H3 (InChI with fixed H layer), O=S(c1ccc(N)cc1)c2ccc(cc2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016421
title: NMR data for 6,6-dimethylbicyclo[3.1.1]heptane , bicyclo[3.1.1]heptane, 6,6-dimethyl- , InChI=1S/C9H16/c1-9(2)7-4-3-5-8(9)6-7/h7-8H,3-6H2,1-2H3 (INChI), UCZTUROBDISEKY-UHFFFAOYSA-N (InChI Key), InChI=1/C9H16/c1-9(2)7-4-3-5-8(9)6-7/h7-8H,3-6H2,1-2H3 (InChI with fixed H layer), CC1(C)C2CCCC1C2 (SMILES)
DOI: 10.5281/zenodo.4651301
title: Theater information alnalisys

description: Information about theaters, theater venues and groups registered in the automated information system "Unified Information Space in the field of culture"
DOI: 10.18716/nmrshiftdb2/10018313
title: NMR data for 3,3,5-trichloro-6-methoxy-7,7-dimethyloxocan-2-one , 2-oxocanone, 3,3,5-trichloro-6-methoxy-7,7-dimethyl- , InChI=1S/C10H15Cl3O3/c1-9(2)5-16-8(14)10(12,13)4-6(11)7(9)15-3/h6-7H,4-5H2,1-3H3 (INChI), AYXORYSQPXUANX-UHFFFAOYSA-N (InChI Key), InChI=1/C10H15Cl3O3/c1-9(2)5-16-8(14)10(12,13)4-6(11)7(9)15-3/h6-7H,4-5H2,1-3H3 (InChI with fixed H layer), O=C1OCC(C)(C)C(OC)C(Cl)CC1(Cl)Cl (SMILES)
DOI: 10.5281/zenodo.4651300
title: Theater information alnalisys

description: Information about theaters, theater venues and groups registered in the automated information system "Unified Information Space in the field of culture"
DOI: 10.18716/nmrshiftdb2/10023854
title: NMR data for 1-hydroxy-3-imino-2-phenyl-2,3-dihydro[1]benzothieno[2,3-c]pyridine-4-carbonitrile 9,9-dioxide , [1]benzothieno[2,3-c]pyridine-4-carbonitrile, 2,3-dihydro-1-hydroxy-3-imino-2-phenyl-, 9,9-dioxide , InChI=1S/C18H11N3O3S/c19-10-13-15-12-8-4-5-9-14(12)25(23,24)16(15)18(22)21(17(13)20)11-6-2-1-3-7-11/h1-9,20,22H (INChI), JLIOQPXTFDWOPF-UHFFFAOYSA-N (InChI Key), InChI=1/C18H11N3O3S/c19-10-13-15-12-8-4-5-9-14(12)25(23,24)16(15)18(22)21(17(13)20)11-6-2-1-3-7-11/h1-9,20,22H (InChI with fixed H layer), N#CC=1C(=N)N(c2ccccc2)C(O)=C3C1c4ccccc4S3(=O)=O (SMILES)
DOI: 10.18716/nmrshiftdb2/10018586
title: NMR data for 6-(2-hydroxy-5-methyl-1-methylene-3-oxohexyl)-3-methylcyclohex-2-en-1-one , 2-cyclohexen-1-one, 6-(2-hydroxy-5-methyl-1-methylene-3-oxohexyl)-3-methyl- , InChI=1S/C15H22O3/c1-9(2)7-14(17)15(18)11(4)12-6-5-10(3)8-13(12)16/h8-9,12,15,18H,4-7H2,1-3H3 (INChI), UMUOILKKFDBBJM-UHFFFAOYSA-N (InChI Key), InChI=1/C15H22O3/c1-9(2)7-14(17)15(18)11(4)12-6-5-10(3)8-13(12)16/h8-9,12,15,18H,4-7H2,1-3H3 (InChI with fixed H layer), O=C1C=C(C)CCC1C(=C)C(O)C(=O)CC(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016968
title: NMR data for glutamine , glutamine , InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) (INChI), ZDXPYRJPNDTMRX-UHFFFAOYSA-N (InChI Key), InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/f/h9H,7H2 (InChI with fixed H layer), O=C(O)C(N)CCC(=O)N (SMILES)
DOI: 10.18716/nmrshiftdb2/10016635
title: NMR data for hexan-2-ol , 2-hexanol , InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3 (INChI), QNVRIHYSUZMSGM-UHFFFAOYSA-N (InChI Key), InChI=1/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3 (InChI with fixed H layer), OC(C)CCCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10016349
title: NMR data for N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)glutamic acid , glutamic acid, N-[4-[[(2-amino-3,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]- , InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30) (INChI), OVBPIULPVIDEAO-UHFFFAOYSA-N (InChI Key), InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/f/h24,26-27,31H,20H2 (InChI with fixed H layer), O=C(O)CCC(NC(=O)c1ccc(cc1)NCc2nc3C(=O)NC(=Nc3nc2)N)C(=O)O (SMILES)
DOI: 10.18716/nmrshiftdb2/10016304
title: NMR data for (22Z)-ergosta-5,7,22-trien-3-ol , ergosta-5,7,22-trien-3-ol, (22Z)- , InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7- (INChI), DNVPQKQSNYMLRS-FPLPWBNLSA-N (InChI Key), InChI=1/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7- (InChI with fixed H layer), OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1 (SMILES), C([H])([H])([H])C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])=C([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C2([H])C3=C([H])C([H])=C4C([H])([H])C([H])(C([H])([H])C([H])([H])C4(C([H])([H])[H])C3([H])C([H])([H])C([H])([H])C12C([H])([H])[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018940
title: NMR data for 4-nitro-1H-pyrrolo[2,3-b]pyridine 7-oxide , 1H-pyrrolo[2,3-b]pyridine, 4-nitro-, 7-oxide , InChI=1S/C7H5N3O3/c11-9-4-2-6(10(12)13)5-1-3-8-7(5)9/h1-4,8H (INChI), AFJMMGUFUOHNCQ-UHFFFAOYSA-N (InChI Key), InChI=1/C7H5N3O3/c11-9-4-2-6(10(12)13)5-1-3-8-7(5)9/h1-4,8H (InChI with fixed H layer), O=[N+]([O-])c1cc[n+]([O-])c2[nH]ccc12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022933
title: NMR data for methyl 4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate , 2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylic acid, 4-acetyl-3,3-dimethyl-7-phenyl-, methyl ester , InChI=1S/C16H19NO5/c1-10(18)17-13-12(21-15(17,2)3)16(22-13,14(19)20-4)11-8-6-5-7-9-11/h5-9,12-13H,1-4H3 (INChI), AOMXIAHUVOCDGP-UHFFFAOYSA-N (InChI Key), InChI=1/C16H19NO5/c1-10(18)17-13-12(21-15(17,2)3)16(22-13,14(19)20-4)11-8-6-5-7-9-11/h5-9,12-13H,1-4H3 (InChI with fixed H layer), O=C(OC)C1(OC2N(C(=O)C)C(OC21)(C)C)c3ccccc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017607
title: NMR data for 3,4,5-trimethyl-5,6-dihydronaphtho[2,3-b]furan , naphtho[2,3-b]furan, 5,6-dihydro-3,4,5-trimethyl- , InChI=1S/C15H16O/c1-9-5-4-6-12-7-13-15(10(2)8-16-13)11(3)14(9)12/h4,6-9H,5H2,1-3H3 (INChI), IQVWMDXKYQHJMP-UHFFFAOYSA-N (InChI Key), InChI=1/C15H16O/c1-9-5-4-6-12-7-13-15(10(2)8-16-13)11(3)14(9)12/h4,6-9H,5H2,1-3H3 (InChI with fixed H layer), o1cc(c2c1cc3C=CCC(c3c2C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10021966
title: NMR data for 4-[2-hydroxy-1-(trimethylsilyl)ethyl]phenol , benzeneethanol, 4-hydroxy-beta-(trimethylsilyl)- , InChI=1S/C11H18O2Si/c1-14(2,3)11(8-12)9-4-6-10(13)7-5-9/h4-7,11-13H,8H2,1-3H3 (INChI), CRRDPAAXSKXFTB-UHFFFAOYSA-N (InChI Key), InChI=1/C11H18O2Si/c1-14(2,3)11(8-12)9-4-6-10(13)7-5-9/h4-7,11-13H,8H2,1-3H3 (InChI with fixed H layer), Oc1ccc(cc1)C(CO)[Si](C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023666
title: NMR data for 1-(1H-1,2,3-benzotriazol-1-yl)propan-1-ol , 1H-1,2,3-benzotriazole-1-methanol, alpha-ethyl- , InChI=1S/C9H11N3O/c1-2-9(13)12-8-6-4-3-5-7(8)10-11-12/h3-6,9,13H,2H2,1H3 (INChI), PCIUCMMJMCTRFX-UHFFFAOYSA-N (InChI Key), InChI=1/C9H11N3O/c1-2-9(13)12-8-6-4-3-5-7(8)10-11-12/h3-6,9,13H,2H2,1H3 (InChI with fixed H layer), OC(n1nnc2ccccc21)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10018488
title: NMR data for N-[1,4-diacetyl-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]acetamide , acetamide, N-[1,4-diacetyl-4,5-dihydro-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]- , InChI=1S/C17H22N4O6/c1-9(22)18-17-19-21(11(3)24)16(20(17)10(2)23)12-7-13(25-4)15(27-6)14(8-12)26-5/h7-8,16H,1-6H3,(H,18,19,22) (INChI), QYUUJRWPMLHWMA-UHFFFAOYSA-N (InChI Key), InChI=1/C17H22N4O6/c1-9(22)18-17-19-21(11(3)24)16(20(17)10(2)23)12-7-13(25-4)15(27-6)14(8-12)26-5/h7-8,16H,1-6H3,(H,18,19,22)/f/h18H (InChI with fixed H layer), O=C(NC1=NN(C(=O)C)C(c2cc(OC)c(OC)c(OC)c2)N1C(=O)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017668
title: NMR data for 2,3,9,10-tetramethoxy-13-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline , 6H-dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-13-methyl- , InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3 (INChI), VRSRXLJTYQVOHC-UHFFFAOYSA-N (InChI Key), InChI=1/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3 (InChI with fixed H layer), O(c1ccc2c(c1OC)CN3CCc4cc(OC)c(OC)cc4C3C2C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023084
title: NMR data for 1,1',3,3',5,5',6,6',7,7',8,8'-dodecahydro-2,2'-spirobi[cyclopenta[b]naphthalene] , 2,2'-spirobi[2H-benz[f]indene], 1,1',3,3',5,5',6,6',7,7',8,8'-dodecahydro- , InChI=1S/C25H28/c1-2-6-18-10-22-14-25(13-21(22)9-17(18)5-1)15-23-11-19-7-3-4-8-20(19)12-24(23)16-25/h9-12H,1-8,13-16H2 (INChI), DQDOPPINRMVDKX-UHFFFAOYSA-N (InChI Key), InChI=1/C25H28/c1-2-6-18-10-22-14-25(13-21(22)9-17(18)5-1)15-23-11-19-7-3-4-8-20(19)12-24(23)16-25/h9-12H,1-8,13-16H2 (InChI with fixed H layer), c1c2c(cc3c1CC4(C3)Cc5cc6c(cc5C4)CCCC6)CCCC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023821
title: NMR data for ethyl 6-chloro-5-formyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate , 3-pyridinecarboxylic acid, 6-chloro-5-formyl-1,4-dihydro-2-methyl-4-phenyl-, ethyl ester , InChI=1S/C16H16ClNO3/c1-3-21-16(20)13-10(2)18-15(17)12(9-19)14(13)11-7-5-4-6-8-11/h4-9,14,18H,3H2,1-2H3 (INChI), XGUUGNZFOYKZSW-UHFFFAOYSA-N (InChI Key), InChI=1/C16H16ClNO3/c1-3-21-16(20)13-10(2)18-15(17)12(9-19)14(13)11-7-5-4-6-8-11/h4-9,14,18H,3H2,1-2H3 (InChI with fixed H layer), O=CC1=C(Cl)NC(=C(C(=O)OCC)C1c2ccccc2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017697
title: NMR data for (3beta,8xi,9xi,14xi,16xi,17xi)-spirosolan-3-ol , spirosolan-3-ol, (3beta,8xi,9xi,14xi,16xi,17xi)- , InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16?,17-,18?,19-,20?,21?,22?,23?,24?,25-,26-,27?/m0/s1 (INChI), XYNPYHXGMWJBLV-LGIMHRPHSA-N (InChI Key), InChI=1/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16?,17-,18?,19-,20?,21?,22?,23?,24?,25-,26-,27?/m0/s1 (InChI with fixed H layer), OC1CCC2(C)C(CCC3C2CCC4(C)C3CC5OC6(NCC(C)CC6)C(C)C54)C1 (SMILES), C([H])([H])([H])C1([H])C([H])([H])C([H])([H])C2(C([H])(C([H])([H])[H])C3([H])C([H])(C([H])([H])C4([H])C5([H])C([H])([H])C([H])([H])C6([H])C([H])([H])C([H])(C([H])([H])C([H])([H])C6(C([H])([H])[H])C5([H])C([H])([H])C([H])([H])C43C([H])([H])[H])O[H])O2)N([H])C1([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10023249
title: NMR data for diethyl 3-oxoindane-1,5-dicarboxylate , 1H-indene-1,5-dicarboxylic acid, 2,3-dihydro-3-oxo-, diethyl ester , InChI=1S/C15H16O5/c1-3-19-14(17)9-5-6-10-11(7-9)13(16)8-12(10)15(18)20-4-2/h5-7,12H,3-4,8H2,1-2H3 (INChI), GXAPPNBRLHAXIA-UHFFFAOYSA-N (InChI Key), InChI=1/C15H16O5/c1-3-19-14(17)9-5-6-10-11(7-9)13(16)8-12(10)15(18)20-4-2/h5-7,12H,3-4,8H2,1-2H3 (InChI with fixed H layer), O=C(OCC)c1ccc2c(c1)C(=O)CC2C(=O)OCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10017778
title: NMR data for ethyl diazoacetate , acetic acid, diazo-, ethyl ester , InChI=1S/C4H6N2O2/c1-2-8-4(7)3-6-5/h3H,2H2,1H3 (INChI), YVPJCJLMRRTDMQ-UHFFFAOYSA-N (InChI Key), InChI=1/C4H6N2O2/c1-2-8-4(7)3-6-5/h3H,2H2,1H3 (InChI with fixed H layer), [N-]=[N+]=CC(=O)OCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10019400
title: NMR data for rel-trimethyl[(3aR,4S,7R,7aR)-3a,4,7,7a-tetrahydro-1H-4,7-methanoinden-6-yloxy]silane , silane, trimethyl[[(3aR,4S,7R,7aR)-3a,4,7,7a-tetrahydro-4,7-methano-1H-inden-6-yl]oxy]- , InChI=1S/C13H20OSi/c1-15(2,3)14-13-8-9-7-12(13)11-6-4-5-10(9)11/h4-5,8-12H,6-7H2,1-3H3/t9-,10-,11-,12-/m1/s1 (INChI), RAEZPNZWVXMPLJ-DDHJBXDOSA-N (InChI Key), InChI=1/C13H20OSi/c1-15(2,3)14-13-8-9-7-12(13)11-6-4-5-10(9)11/h4-5,8-12H,6-7H2,1-3H3/t9-,10-,11-,12-/m1/s1 (InChI with fixed H layer), O(C1=CC2CC1C3CC=CC23)[Si](C)(C)C (SMILES), C([H])([H])([H])[Si](C([H])([H])[H])(C([H])([H])[H])OC1=C([H])C2([H])C([H])([H])C1([H])C3([H])C([H])([H])C([H])=C([H])C23[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10019412
title: NMR data for methyl rel-5-{(1R,2S,4aS)-2-[(methoxycarbonyl)oxy]-2,5,5,8a-tetramethyldecahydronaphthalen-1-yl}pent-2-ynoate , 2-pentynoic acid, 5-[(1R,2S,4aS)-decahydro-2-[(methoxycarbonyl)oxy]-2,5,5,8a-tetramethyl-1-naphthalenyl]-, methyl ester , InChI=1S/C22H34O5/c1-20(2)13-9-14-21(3)16(20)12-15-22(4,27-19(24)26-6)17(21)10-7-8-11-18(23)25-5/h16-17H,7,9-10,12-15H2,1-6H3/t16-,17+,21?,22-/m0/s1 (INChI), OOJQIKRAFULHQJ-WIJYIEBRSA-N (InChI Key), InChI=1/C22H34O5/c1-20(2)13-9-14-21(3)16(20)12-15-22(4,27-19(24)26-6)17(21)10-7-8-11-18(23)25-5/h16-17H,7,9-10,12-15H2,1-6H3/t16-,17+,21?,22-/m0/s1 (InChI with fixed H layer), O=C(C#CCCC1C(OC(=O)OC)(C)CCC2C(C)(C)CCCC12C)OC (SMILES), C([H])([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C2([H])C([H])([H])C([H])([H])C#CC(=O)OC([H])([H])[H])OC(=O)OC([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017724
title: NMR data for 5-hydroxy-3-(4-hydroxybenzyl)-6,7-dimethoxy-2,3-dihydro-4H-chromen-4-one , 4H-1-benzopyran-4-one, 2,3-dihydro-5-hydroxy-3-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy- , InChI=1S/C18H18O6/c1-22-14-8-13-15(17(21)18(14)23-2)16(20)11(9-24-13)7-10-3-5-12(19)6-4-10/h3-6,8,11,19,21H,7,9H2,1-2H3 (INChI), ALJBUGCEHCIDIM-UHFFFAOYSA-N (InChI Key), InChI=1/C18H18O6/c1-22-14-8-13-15(17(21)18(14)23-2)16(20)11(9-24-13)7-10-3-5-12(19)6-4-10/h3-6,8,11,19,21H,7,9H2,1-2H3 (InChI with fixed H layer), O=C1c2c(O)c(OC)c(OC)cc2OCC1Cc3ccc(O)cc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018423
title: NMR data for N,N'-diethyl-1,3-diphenylpropane-1,3-diamine , 1,3-propanediamine, N,N'-diethyl-1,3-diphenyl- , InChI=1S/C19H26N2/c1-3-20-18(16-11-7-5-8-12-16)15-19(21-4-2)17-13-9-6-10-14-17/h5-14,18-21H,3-4,15H2,1-2H3 (INChI), DDRQXBUSOCVSMI-UHFFFAOYSA-N (InChI Key), InChI=1/C19H26N2/c1-3-20-18(16-11-7-5-8-12-16)15-19(21-4-2)17-13-9-6-10-14-17/h5-14,18-21H,3-4,15H2,1-2H3 (InChI with fixed H layer), c1ccc(cc1)C(NCC)CC(NCC)c2ccccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016974
title: NMR data for 2-aminohexanedioic acid , hexanedioic acid, 2-amino- , InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) (INChI), OYIFNHCXNCRBQI-UHFFFAOYSA-N (InChI Key), InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/f/h8,10H (InChI with fixed H layer), O=C(O)CCCC(N)C(=O)O (SMILES)
DOI: 10.18716/nmrshiftdb2/10018400
title: NMR data for 3-(3,3-dichloro-2-hydroxypropyl)-8-hydroxy-6-methoxy-1H-isochromen-1-one , 1H-2-benzopyran-1-one, 3-(3,3-dichloro-2-hydroxypropyl)-8-hydroxy-6-methoxy- , InChI=1S/C13H12Cl2O5/c1-19-7-2-6-3-8(5-10(17)12(14)15)20-13(18)11(6)9(16)4-7/h2-4,10,12,16-17H,5H2,1H3 (INChI), RCUFLECOBNVNRE-UHFFFAOYSA-N (InChI Key), InChI=1/C13H12Cl2O5/c1-19-7-2-6-3-8(5-10(17)12(14)15)20-13(18)11(6)9(16)4-7/h2-4,10,12,16-17H,5H2,1H3 (InChI with fixed H layer), O=C1OC(=Cc2cc(OC)cc(O)c12)CC(O)C(Cl)Cl (SMILES)
DOI: 10.18716/nmrshiftdb2/10023236
title: NMR data for rel-(3a'R,4'S,7'R,7a'S)-3a',4',7',7a'-tetrahydro-3'H-spiro[cyclopentane-1,1'-[2,8]dioxa[4,7]epoxy[2]benzofuran]-3'-one , 1H-inden-1-one, 2,3-dihydro-6-methoxy-2,2,7-trimethyl-4-(1-methylethyl)- , InChI=1S/C12H14O3/c13-11-9-7-3-4-8(14-7)10(9)12(15-11)5-1-2-6-12/h3-4,7-10H,1-2,5-6H2/t7-,8+,9-,10+/m1/s1 (INChI), GTMHEAZEEXLAPE-RGOKHQFPSA-N (InChI Key), InChI=1/C12H14O3/c13-11-9-7-3-4-8(14-7)10(9)12(15-11)5-1-2-6-12/h3-4,7-10H,1-2,5-6H2/t7-,8+,9-,10+/m1/s1 (InChI with fixed H layer), O=C1OC2(CCCC2)C3C4OC(C=C4)C13 (SMILES), C1([H])([H])C([H])([H])C([H])([H])C2(C1([H])[H])C3([H])C4([H])C([H])=C([H])C([H])(C3([H])C(=O)O2)O4 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017713
title: NMR data for methyl 3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4-oxide , 4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-, methyl ester, 4-oxide , InChI=1S/C17H20N2O6S/c1-17(2)13(16(22)24-3)19-14(21)12(15(19)26(17)23)18-11(20)9-25-10-7-5-4-6-8-10/h4-8,12-13,15H,9H2,1-3H3,(H,18,20) (INChI), UDNQUKKUEOSXNO-UHFFFAOYSA-N (InChI Key), InChI=1/C17H20N2O6S/c1-17(2)13(16(22)24-3)19-14(21)12(15(19)26(17)23)18-11(20)9-25-10-7-5-4-6-8-10/h4-8,12-13,15H,9H2,1-3H3,(H,18,20)/f/h18H (InChI with fixed H layer), O=C(OC)C1N2C(=O)C(NC(=O)COc3ccccc3)C2S(=O)C1(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018314
title: NMR data for 1-isopropyl-2-phenyl-2-[(trimethylsilyl)oxy]cyclopropanol , cyclopropanol, 1-(1-methylethyl)-2-phenyl-2-[(trimethylsilyl)oxy]- , InChI=1S/C15H24O2Si/c1-12(2)14(16)11-15(14,17-18(3,4)5)13-9-7-6-8-10-13/h6-10,12,16H,11H2,1-5H3 (INChI), HQLLIMHCHXEMRM-UHFFFAOYSA-N (InChI Key), InChI=1/C15H24O2Si/c1-12(2)14(16)11-15(14,17-18(3,4)5)13-9-7-6-8-10-13/h6-10,12,16H,11H2,1-5H3 (InChI with fixed H layer), OC1(CC1(O[Si](C)(C)C)c2ccccc2)C(C)C (SMILES)