cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10022994
title: NMR data for 2-(3,6-dioxo-5-phenylpiperazin-2-yl)-5-(hydroxymethyl)-2,5-dihydro-1,3-thiazole-4-carboxylate , 4-thiazolecarboxylato, 2-(3,6-dioxo-5-phenyl-2-piperazinyl)-2,5-dihydro-5-(hydroxymethyl)-, ion(1-) , InChI=1S/C15H15N3O5S/c19-6-8-10(15(22)23)18-14(24-8)11-13(21)16-9(12(20)17-11)7-4-2-1-3-5-7/h1-5,8-9,11,14,19H,6H2,(H,16,21)(H,17,20)(H,22,23)/p-1 (INChI), QIXSIKHYKJODQZ-UHFFFAOYSA-M (InChI Key), InChI=1/C15H15N3O5S/c19-6-8-10(15(22)23)18-14(24-8)11-13(21)16-9(12(20)17-11)7-4-2-1-3-5-7/h1-5,8-9,11,14,19H,6H2,(H,16,21)(H,17,20)(H,22,23)/p-1/fC15H14N3O5S/h16-17H/q-1 (InChI with fixed H layer), O=C([O-])C1=NC(SC1CO)C2NC(=O)C(NC2=O)c3ccccc3 (SMILES), C1([H])=C([H])C([H])=C(C([H])=C1[H])C2([H])C(=O)N([H])C([H])(C(=O)N2[H])C3([H])N=C(C([H])(C([H])([H])O[H])S3)C(=O)[O-] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018472
title: NMR data for 10-hydroxy-2,3,6,7-tetramethyl-1,4,4a,5,8,8a,9,9a,10,10a-decahydroanthracen-9-yl 4-methylbenzenesulfonate , 9,10-anthracenediol, 1,4,4a,5,8,8a,9,9a,10,10a-decahydro-2,3,6,7-tetramethyl-, mono(4-methylbenzenesulfonate) , InChI=1S/C25H34O4S/c1-14-6-8-19(9-7-14)30(27,28)29-25-22-12-17(4)15(2)10-20(22)24(26)21-11-16(3)18(5)13-23(21)25/h6-9,20-26H,10-13H2,1-5H3/t20?,21?,22?,23?,24-,25- (INChI), NCNZMMXYIFSZLF-FHMKIUGGSA-N (InChI Key), InChI=1/C25H34O4S/c1-14-6-8-19(9-7-14)30(27,28)29-25-22-12-17(4)15(2)10-20(22)24(26)21-11-16(3)18(5)13-23(21)25/h6-9,20-26H,10-13H2,1-5H3/t20?,21?,22?,23?,24-,25- (InChI with fixed H layer), O=S(=O)(OC1C2CC(=C(C)CC2C(O)C3CC(=C(C)CC13)C)C)c4ccc(cc4)C (SMILES), C([H])([H])([H])C1=C([H])C([H])=C(C([H])=C1[H])S(=O)(=O)OC2([H])C3([H])C([H])([H])C(=C(C([H])([H])[H])C([H])([H])C3([H])C([H])(C4([H])C([H])([H])C(=C(C([H])([H])[H])C([H])([H])C42[H])C([H])([H])[H])O[H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017879
title: NMR data for 1-(2-furyl)-3-hydroxy-5-methylhexan-1-one , 1-hexanone, 1-(2-furanyl)-3-hydroxy-5-methyl- , InChI=1S/C11H16O3/c1-8(2)6-9(12)7-10(13)11-4-3-5-14-11/h3-5,8-9,12H,6-7H2,1-2H3 (INChI), AHORKBIAEFKHFF-UHFFFAOYSA-N (InChI Key), InChI=1/C11H16O3/c1-8(2)6-9(12)7-10(13)11-4-3-5-14-11/h3-5,8-9,12H,6-7H2,1-2H3 (InChI with fixed H layer), O=C(c1occc1)CC(O)CC(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018839
title: NMR data for rel-(3aR,6S,9bR)-6-hydroxy-6-methyl-3,9-bis(methylene)octahydroazuleno[4,5-b]furan-2,8(3H,4H)-dione , azuleno[4,5-b]furan-2,8(3H,4H)-dione, octahydro-6-hydroxy-6-methyl-3,9-bis(methylene)-, (3aS,6R,9bS)- , InChI=1S/C15H18O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h9-10,12-13,18H,1-2,4-6H2,3H3/t9-,10?,12?,13-,15+/m0/s1 (INChI), ZFIYHRXIURBIFJ-PJUFQSFBSA-N (InChI Key), InChI=1/C15H18O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h9-10,12-13,18H,1-2,4-6H2,3H3/t9-,10?,12?,13-,15+/m0/s1 (InChI with fixed H layer), O=C1OC2C(C1=C)CCC(O)(C)C3CC(=O)C(=C)C23 (SMILES), C([H])([H])=C1C2([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C3([H])C([H])([H])C(=O)C(=C([H])[H])C3([H])C2([H])OC1=O)O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017631
title: NMR data for ethyl 15-oxo-11,12,13,14-tetradehydromatridine-14-carboxylate , 1H,5H,8H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridine-11-carboxylic acid, 2,3,6,7,7a,10,13b,13c-octahydro-10-oxo-, ethyl ester , InChI=1S/C18H24N2O3/c1-2-23-18(22)14-7-8-15-13-6-4-10-19-9-3-5-12(16(13)19)11-20(15)17(14)21/h7-8,12-13,16H,2-6,9-11H2,1H3 (INChI), OSFZYPHNOGFVCE-UHFFFAOYSA-N (InChI Key), InChI=1/C18H24N2O3/c1-2-23-18(22)14-7-8-15-13-6-4-10-19-9-3-5-12(16(13)19)11-20(15)17(14)21/h7-8,12-13,16H,2-6,9-11H2,1H3 (InChI with fixed H layer), O=C(OCC)C1=CC=C2N(C1=O)CC3CCCN4CCCC2C43 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023530
title: NMR data for 1-ethyl-1,2,3,4-tetrahydronaphthalene , naphthalene, 1-ethyl-1,2,3,4-tetrahydro- , InChI=1S/C12H16/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h3-4,6,9-10H,2,5,7-8H2,1H3 (INChI), AXLCNVVQTVIXDG-UHFFFAOYSA-N (InChI Key), InChI=1/C12H16/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h3-4,6,9-10H,2,5,7-8H2,1H3 (InChI with fixed H layer), c1ccc2c(c1)CCCC2CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10019067
title: NMR data for difuro[2,3-b:2',3'-d]pyridine , difuro[2,3-b:2',3'-d]pyridine , InChI=1S/C9H5NO2/c1-3-11-8-6(1)5-10-9-7(8)2-4-12-9/h1-5H (INChI), UKPUSFSMTSCNDV-UHFFFAOYSA-N (InChI Key), InChI=1/C9H5NO2/c1-3-11-8-6(1)5-10-9-7(8)2-4-12-9/h1-5H (InChI with fixed H layer), n1cc2ccoc2c3ccoc13 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017983
title: NMR data for 3,3a,7,12,12b,13-hexahydro-1H,6H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4(2H)-dione , 1H,6H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4(2H)-dione, 3,3a,7,12,12b,13-hexahydro- , InChI=1S/C17H17N3O2/c21-15-6-5-13-17(22)19-8-7-11-10-3-1-2-4-12(10)18-16(11)14(19)9-20(13)15/h1-4,13-14,18H,5-9H2 (INChI), GJLIQBAXDBNUOV-UHFFFAOYSA-N (InChI Key), InChI=1/C17H17N3O2/c21-15-6-5-13-17(22)19-8-7-11-10-3-1-2-4-12(10)18-16(11)14(19)9-20(13)15/h1-4,13-14,18H,5-9H2 (InChI with fixed H layer), O=C1N2CC3c4[nH]c5ccccc5c4CCN3C(=O)C2CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023331
title: NMR data for 2-(2-nitrophenyl)quinolin-5-ol , 5-quinolinol, 2-(2-nitrophenyl)- , InChI=1S/C15H10N2O3/c18-15-7-3-5-12-11(15)8-9-13(16-12)10-4-1-2-6-14(10)17(19)20/h1-9,18H (INChI), LUHDAQVUJJHCME-UHFFFAOYSA-N (InChI Key), InChI=1/C15H10N2O3/c18-15-7-3-5-12-11(15)8-9-13(16-12)10-4-1-2-6-14(10)17(19)20/h1-9,18H (InChI with fixed H layer), O=[N+]([O-])c1ccccc1-c2nc3cccc(O)c3cc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023477
title: NMR data for 2-hydroxy-2-phenyl-N-(2,4,6-trichlorophenyl)ethanehydrazonoyl bromide , benzeneethanehydrazonoyl bromide, alpha-hydroxy-N-(2,4,6-trichlorophenyl)- , InChI=1S/C14H10BrCl3N2O/c15-14(13(21)8-4-2-1-3-5-8)20-19-12-10(17)6-9(16)7-11(12)18/h1-7,13,19,21H/b20-14- (INChI), XIALHVNYDCBVII-ZHZULCJRSA-N (InChI Key), InChI=1/C14H10BrCl3N2O/c15-14(13(21)8-4-2-1-3-5-8)20-19-12-10(17)6-9(16)7-11(12)18/h1-7,13,19,21H/b20-14- (InChI with fixed H layer), Clc1cc(Cl)c(NN=C(Br)C(O)c2ccccc2)c(Cl)c1 (SMILES), C1([H])=C([H])C([H])=C(C([H])=C1[H])C([H])(C(=NN([H])C2=C(C([H])=C(C([H])=C2Cl)Cl)Cl)Br)O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10023273
title: NMR data for 2-methylindolin-1-amine , 1H-indol-1-amine, 2,3-dihydro-2-methyl- , InChI=1S/C9H12N2/c1-7-6-8-4-2-3-5-9(8)11(7)10/h2-5,7H,6,10H2,1H3 (INChI), YELHZVMLYJGTFN-UHFFFAOYSA-N (InChI Key), InChI=1/C9H12N2/c1-7-6-8-4-2-3-5-9(8)11(7)10/h2-5,7H,6,10H2,1H3 (InChI with fixed H layer), NN1c2ccccc2CC1C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018525
title: NMR data for (5-vinylcyclopent-2-en-1-yl)methyl acetate , 2-cyclopentene-1-methanol, 5-ethenyl-, acetate , InChI=1S/C10H14O2/c1-3-9-5-4-6-10(9)7-12-8(2)11/h3-4,6,9-10H,1,5,7H2,2H3 (INChI), NOFMOHUQICKRDS-UHFFFAOYSA-N (InChI Key), InChI=1/C10H14O2/c1-3-9-5-4-6-10(9)7-12-8(2)11/h3-4,6,9-10H,1,5,7H2,2H3 (InChI with fixed H layer), O=C(OCC1C=CCC1C=C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022035
title: NMR data for methyl 3-[(2-{[(allyloxy)carbonyl]amino}-3-azido-4,6-O-benzylidene-2,3-dideoxyhexopyranosyl)thio]propanoate , propanoic acid, 3-[[3-azido-2,3-dideoxy-4,6-O-(phenylmethylene)-2-[[(2-propenyloxy)carbonyl]amino]hexopyranosyl]thio]-, methyl ester , InChI=1S/C21H26N4O7S/c1-3-10-29-21(27)23-17-16(24-25-22)18-14(31-20(17)33-11-9-15(26)28-2)12-30-19(32-18)13-7-5-4-6-8-13/h3-8,14,16-20H,1,9-12H2,2H3,(H,23,27) (INChI), SKFBWEFPRUYISS-UHFFFAOYSA-N (InChI Key), InChI=1/C21H26N4O7S/c1-3-10-29-21(27)23-17-16(24-25-22)18-14(31-20(17)33-11-9-15(26)28-2)12-30-19(32-18)13-7-5-4-6-8-13/h3-8,14,16-20H,1,9-12H2,2H3,(H,23,27)/f/h23H (InChI with fixed H layer), [N-]=[N+]=NC1C2OC(OCC2OC(SCCC(=O)OC)C1NC(=O)OCC=C)c3ccccc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017107
title: NMR data for 2-bromocycloheptanol , cycloheptanol, 2-bromo- , InChI=1S/C7H13BrO/c8-6-4-2-1-3-5-7(6)9/h6-7,9H,1-5H2 (INChI), ZVAKWPYIARQXGC-UHFFFAOYSA-N (InChI Key), InChI=1/C7H13BrO/c8-6-4-2-1-3-5-7(6)9/h6-7,9H,1-5H2 (InChI with fixed H layer), BrC1CCCCCC1O (SMILES)
DOI: 10.18716/nmrshiftdb2/10015786
title: NMR data for 3,5-dimethylcyclopent-2-en-1-one , 2-cyclopenten-1-one, 3,5-dimethyl- , InChI=1S/C7H10O/c1-5-3-6(2)7(8)4-5/h4,6H,3H2,1-2H3 (INChI), SUZMRTGGJHYIBD-UHFFFAOYSA-N (InChI Key), InChI=1/C7H10O/c1-5-3-6(2)7(8)4-5/h4,6H,3H2,1-2H3 (InChI with fixed H layer), O=C1C=C(C)CC1C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018227
title: NMR data for {2-(2,4-dichlorophenyl)-2-[2-(1-methyl-1H-imidazol-5-yl)ethyl]-1,3-dioxolan-4-yl}methanol , 1,3-dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-[2-(1-methyl-1H-imidazol-5-yl)ethyl]- , InChI=1S/C16H18Cl2N2O3/c1-20-10-19-7-12(20)4-5-16(22-9-13(8-21)23-16)14-3-2-11(17)6-15(14)18/h2-3,6-7,10,13,21H,4-5,8-9H2,1H3 (INChI), IKELUFYFOBAAHJ-UHFFFAOYSA-N (InChI Key), InChI=1/C16H18Cl2N2O3/c1-20-10-19-7-12(20)4-5-16(22-9-13(8-21)23-16)14-3-2-11(17)6-15(14)18/h2-3,6-7,10,13,21H,4-5,8-9H2,1H3 (InChI with fixed H layer), Clc1ccc(c(Cl)c1)C2(OCC(O2)CO)CCc3cncn3C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023237
title: NMR data for rel-(3a'R,4'S,7'R,7a'S)-3a',4',7',7a'-tetrahydro-3'H-spiro[cyclohexane-1,1'-[2,8]dioxa[4,7]epoxy[2]benzofuran]-3'-one , InChI=1S/C13H16O3/c14-12-10-8-4-5-9(15-8)11(10)13(16-12)6-2-1-3-7-13/h4-5,8-11H,1-3,6-7H2/t8-,9+,10-,11+/m1/s1 (INChI), ZILICKUDXJNNLU-YTWAJWBKSA-N (InChI Key), InChI=1/C13H16O3/c14-12-10-8-4-5-9(15-8)11(10)13(16-12)6-2-1-3-7-13/h4-5,8-11H,1-3,6-7H2/t8-,9+,10-,11+/m1/s1 (InChI with fixed H layer), O=C1OC2(CCCCC2)C3C4OC(C=C4)C13 (SMILES), C1([H])([H])C([H])([H])C([H])([H])C2(C([H])([H])C1([H])[H])C3([H])C4([H])C([H])=C([H])C([H])(C3([H])C(=O)O2)O4 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10023415
title: NMR data for [1]benzothieno[2,3-c]naphtho[1,2-g]quinoline , [1]benzothieno[2,3-c]naphtho[1,2-g]quinoline , InChI=1S/C23H13NS/c1-2-6-16-14(5-1)9-10-15-11-20-19(12-18(15)16)23-17-7-3-4-8-21(17)25-22(23)13-24-20/h1-13H (INChI), PLTIWFUVXOAJKJ-UHFFFAOYSA-N (InChI Key), InChI=1/C23H13NS/c1-2-6-16-14(5-1)9-10-15-11-20-19(12-18(15)16)23-17-7-3-4-8-21(17)25-22(23)13-24-20/h1-13H (InChI with fixed H layer), n1cc2sc3ccccc3c2c4cc5c(ccc6ccccc65)cc14 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018153
title: NMR data for benzo[h]thieno[3',2':4,5]thieno[2,3-c]quinoline , benzo[h]thieno[3',2':4,5]thieno[2,3-c]quinoline , InChI=1S/C17H9NS2/c1-2-4-11-10(3-1)5-6-12-15-13-7-8-19-17(13)20-14(15)9-18-16(11)12/h1-9H (INChI), VDDAKAGCINWNHB-UHFFFAOYSA-N (InChI Key), InChI=1/C17H9NS2/c1-2-4-11-10(3-1)5-6-12-15-13-7-8-19-17(13)20-14(15)9-18-16(11)12/h1-9H (InChI with fixed H layer), n1cc2sc3sccc3c2c4ccc5ccccc5c14 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019078
title: NMR data for 6-(3-hydroxypropyl)-6-methylcyclohexa-2,4-dien-1-one , 2,4-cyclohexadien-1-one, 6-(3-hydroxypropyl)-6-methyl- , InChI=1S/C10H14O2/c1-10(7-4-8-11)6-3-2-5-9(10)12/h2-3,5-6,11H,4,7-8H2,1H3 (INChI), KKSVDTVTRKMSRT-UHFFFAOYSA-N (InChI Key), InChI=1/C10H14O2/c1-10(7-4-8-11)6-3-2-5-9(10)12/h2-3,5-6,11H,4,7-8H2,1H3 (InChI with fixed H layer), O=C1C=CC=CC1(C)CCCO (SMILES)
DOI: 10.18716/nmrshiftdb2/10018194
title: NMR data for ethyl (3-cyanopyrazin-2-yl)imidoformate , methanimidic acid, (3-cyanopyrazinyl)-, ethyl ester , InChI=1S/C8H8N4O/c1-2-13-6-12-8-7(5-9)10-3-4-11-8/h3-4,6H,2H2,1H3/b12-6+ (INChI), CPXVPXHUMRCUFI-WUXMJOGZSA-N (InChI Key), InChI=1/C8H8N4O/c1-2-13-6-12-8-7(5-9)10-3-4-11-8/h3-4,6H,2H2,1H3/b12-6+ (InChI with fixed H layer), N#Cc1nccnc1N=COCC (SMILES), C([H])([H])([H])C([H])([H])OC([H])=NC1=C(C#N)N=C([H])C([H])=N1 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10023648
title: NMR data for 1-(2H-1,2,3-benzotriazol-2-yl)ethanol , 2H-1,2,3-benzotriazole-2-methanol, alpha-methyl- , InChI=1S/C8H9N3O/c1-6(12)11-9-7-4-2-3-5-8(7)10-11/h2-6,12H,1H3 (INChI), AAYAMFNRXBLVKX-UHFFFAOYSA-N (InChI Key), InChI=1/C8H9N3O/c1-6(12)11-9-7-4-2-3-5-8(7)10-11/h2-6,12H,1H3 (InChI with fixed H layer), OC(n1nc2ccccc2n1)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022896
title: NMR data for diethyl 3-methylpent-1-yn-1-yl phosphate , phosphoric acid, diethyl 3-methyl-1-pentynyl ester , InChI=1S/C10H19O4P/c1-5-10(4)8-9-14-15(11,12-6-2)13-7-3/h10H,5-7H2,1-4H3 (INChI), QVONIVKLDGOBFY-UHFFFAOYSA-N (InChI Key), InChI=1/C10H19O4P/c1-5-10(4)8-9-14-15(11,12-6-2)13-7-3/h10H,5-7H2,1-4H3 (InChI with fixed H layer), O=P(OC#CC(C)CC)(OCC)OCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10018617
title: NMR data for 2,4-dimethyl-2-(4-methylpent-3-en-1-yl)-1,3-dioxole , 1,3-dioxole, 2,4-dimethyl-2-(4-methyl-3-pentenyl)- , InChI=1S/C11H18O2/c1-9(2)6-5-7-11(4)12-8-10(3)13-11/h6,8H,5,7H2,1-4H3 (INChI), OTBPASAXZAETRO-UHFFFAOYSA-N (InChI Key), InChI=1/C11H18O2/c1-9(2)6-5-7-11(4)12-8-10(3)13-11/h6,8H,5,7H2,1-4H3 (InChI with fixed H layer), O1C=C(OC1(C)CCC=C(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016665
title: NMR data for butane-1,2-dithiol , 1,2-butanedithiol , InChI=1S/C4H10S2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3 (INChI), LFTMJBWNOFFSRW-UHFFFAOYSA-N (InChI Key), InChI=1/C4H10S2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3 (InChI with fixed H layer), SCC(S)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10017775
title: NMR data for 3-diazonio-2,2,4,4-tetramethylpentan-3-ide , benzene, 1,1'-(diazomethylene)bis- , InChI=1S/C9H18N2/c1-8(2,3)7(11-10)9(4,5)6/h1-6H3 (INChI), KEJDZOJSZYVXBU-UHFFFAOYSA-N (InChI Key), InChI=1/C9H18N2/c1-8(2,3)7(11-10)9(4,5)6/h1-6H3 (InChI with fixed H layer), N#[N+][C-](C(C)(C)C)C(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018463
title: NMR data for 6,9,10,11,12-pentachloro-3-(chloromethyl)-2,3,6,7-tetrahydro-5H-1,8,4-benzodioxathiecine , 5H-1,8,4-benzodioxathiecin, 6,9,10,11,12-pentachloro-3-(chloromethyl)-2,3,6,7-tetrahydro- , InChI=1S/C12H10Cl6O2S/c13-1-6-3-20-12-10(18)8(16)7(15)9(17)11(12)19-2-5(14)4-21-6/h5-6H,1-4H2 (INChI), IQWQGVGHFADWHP-UHFFFAOYSA-N (InChI Key), InChI=1/C12H10Cl6O2S/c13-1-6-3-20-12-10(18)8(16)7(15)9(17)11(12)19-2-5(14)4-21-6/h5-6H,1-4H2 (InChI with fixed H layer), Clc1c(Cl)c(Cl)c2OCC(SCC(Cl)COc2c1Cl)CCl (SMILES)
DOI: 10.18716/nmrshiftdb2/10021655
title: NMR data for 2,5-bis[(2-ethylhexyl)oxy]-4-[(E)-2-phenylvinyl]benzaldehyde , benzaldehyde, 2,5-bis[(2-ethylhexyl)oxy]-4-[(E)-2-phenylethenyl]- , InChI=1S/C31H44O3/c1-5-9-14-25(7-3)23-33-30-21-29(22-32)31(34-24-26(8-4)15-10-6-2)20-28(30)19-18-27-16-12-11-13-17-27/h11-13,16-22,25-26H,5-10,14-15,23-24H2,1-4H3/b19-18+ (INChI), ZPJFWKKDVNGBGA-VHEBQXMUSA-N (InChI Key), InChI=1/C31H44O3/c1-5-9-14-25(7-3)23-33-30-21-29(22-32)31(34-24-26(8-4)15-10-6-2)20-28(30)19-18-27-16-12-11-13-17-27/h11-13,16-22,25-26H,5-10,14-15,23-24H2,1-4H3/b19-18+ (InChI with fixed H layer), O=Cc1cc(OCC(CC)CCCC)c(C=Cc2ccccc2)cc1OCC(CC)CCCC (SMILES), C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])OC1=C(C([H])=C([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])=C(C(=C1[H])C([H])=O)OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018291
title: NMR data for 2-[(tert-butoxycarbonyl)amino]pent-4-enoate , 4-pentenoato, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-, ion(1-) , InChI=1S/C10H17NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h5,7H,1,6H2,2-4H3,(H,11,14)(H,12,13)/p-1 (INChI), BUPDPLXLAKNJMI-UHFFFAOYSA-M (InChI Key), InChI=1/C10H17NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h5,7H,1,6H2,2-4H3,(H,11,14)(H,12,13)/p-1/fC10H16NO4/h11H/q-1 (InChI with fixed H layer), O=C(OC(C)(C)C)NC(C(=O)[O-])CC=C (SMILES), C([H])([H])=C([H])C([H])([H])C([H])(C(=O)[O-])N([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018820
title: NMR data for 3-methyl-4-(phenylsulfonyl)-1,2,5-oxadiazole , 1,2,5-oxadiazole, 3-methyl-4-(phenylsulfonyl)- , InChI=1S/C9H8N2O3S/c1-7-9(11(12)14-10-7)15(13)8-5-3-2-4-6-8/h2-6H,1H3 (INChI), RZYZRKXLAGWRDM-UHFFFAOYSA-N (InChI Key), InChI=1/C9H8N2O3S/c1-7-9(11(12)14-10-7)15(13)8-5-3-2-4-6-8/h2-6H,1H3 (InChI with fixed H layer), O=S(c1ccccc1)C=2C(=NO[N+]2[O-])C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018977
title: NMR data for N-[(6E)-1-azabicyclo[3.1.0]hex-6-ylidene]methanamine , methanamine, N-[(6E)-1-azabicyclo[3.1.0]hex-6-ylidene]- , InChI=1S/C6H10N2/c1-7-6-5-3-2-4-8(5)6/h5H,2-4H2,1H3/b7-6+ (INChI), DRGFCIHRMDRYHD-VOTSOKGWSA-N (InChI Key), InChI=1/C6H10N2/c1-7-6-5-3-2-4-8(5)6/h5H,2-4H2,1H3/b7-6+ (InChI with fixed H layer), N(=C1N2CCCC12)C (SMILES), C([H])([H])([H])N=C1C2([H])C([H])([H])C([H])([H])C([H])([H])N21 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017897
title: NMR data for 2-[3,4-bis(acetyloxy)phenyl]-7-hydroxy-3,4-dihydro-2H-chromene-3,5-diyl diacetate , 2H-1-benzopyran-3,5,7-triol, 2-[3,4-bis(acetyloxy)phenyl]-3,4-dihydro-, 3,5-diacetate , InChI=1S/C23H22O10/c1-11(24)29-18-6-5-15(7-21(18)31-13(3)26)23-22(32-14(4)27)10-17-19(30-12(2)25)8-16(28)9-20(17)33-23/h5-9,22-23,28H,10H2,1-4H3 (INChI), ZAPQMRPVHNKQMF-UHFFFAOYSA-N (InChI Key), InChI=1/C23H22O10/c1-11(24)29-18-6-5-15(7-21(18)31-13(3)26)23-22(32-14(4)27)10-17-19(30-12(2)25)8-16(28)9-20(17)33-23/h5-9,22-23,28H,10H2,1-4H3 (InChI with fixed H layer), O=C(Oc1ccc(cc1OC(=O)C)C2Oc3cc(O)cc(OC(=O)C)c3CC2OC(=O)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019050
title: NMR data for rel-(5R,8S,8aR)-2-phenyl-1,2,3,5,8,8a-hexahydro-5,8-methanoisoquinoline , 5,8-methanoisoquinoline, 1,2,3,5,8,8a-hexahydro-2-phenyl-, (5S,8R,8aS)- , InChI=1S/C16H17N/c1-2-4-14(5-3-1)17-9-8-15-12-6-7-13(10-12)16(15)11-17/h1-8,12-13,16H,9-11H2/t12-,13+,16+/m1/s1 (INChI), BIULKUNKUMAIQN-WWGRRREGSA-N (InChI Key), InChI=1/C16H17N/c1-2-4-14(5-3-1)17-9-8-15-12-6-7-13(10-12)16(15)11-17/h1-8,12-13,16H,9-11H2/t12-,13+,16+/m1/s1 (InChI with fixed H layer), c1ccc(cc1)N2CC=C3C4C=CC(C4)C3C2 (SMILES), C1([H])=C([H])C([H])=C(C([H])=C1[H])N2C([H])([H])C([H])=C3C4([H])C([H])=C([H])C([H])(C4([H])[H])C3([H])C2([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10023269
title: NMR data for 1,2-dimethylisoindoline , 1H-isoindole, 2,3-dihydro-1,2-dimethyl- , InChI=1S/C10H13N/c1-8-10-6-4-3-5-9(10)7-11(8)2/h3-6,8H,7H2,1-2H3 (INChI), RXVIXMALGSJUJF-UHFFFAOYSA-N (InChI Key), InChI=1/C10H13N/c1-8-10-6-4-3-5-9(10)7-11(8)2/h3-6,8H,7H2,1-2H3 (InChI with fixed H layer), c1ccc2c(c1)CN(C)C2C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017623
title: NMR data for dodecahydrodicyclopenta[a,e]pentalene-3,7-dione , dicyclopenta[a,e]pentalene-3,7-dione, dodecahydro- , InChI=1S/C14H18O2/c15-11-3-1-7-5-9-10(13(7)11)6-8-2-4-12(16)14(8)9/h7-10,13-14H,1-6H2 (INChI), MXWZLBDUOMLDID-UHFFFAOYSA-N (InChI Key), InChI=1/C14H18O2/c15-11-3-1-7-5-9-10(13(7)11)6-8-2-4-12(16)14(8)9/h7-10,13-14H,1-6H2 (InChI with fixed H layer), O=C1CCC2CC3C4C(=O)CCC4CC3C12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022076
title: NMR data for 7,8-dimethoxy-2-methyl-2,3-dihydro-1H-cyclopenta[a]naphthalen-1-one , 1H-benz[e]inden-1-one, 2,3-dihydro-7,8-dimethoxy-2-methyl- , InChI=1S/C16H16O3/c1-9-6-11-5-4-10-7-13(18-2)14(19-3)8-12(10)15(11)16(9)17/h4-5,7-9H,6H2,1-3H3 (INChI), XXRNNWHFXFZNOZ-UHFFFAOYSA-N (InChI Key), InChI=1/C16H16O3/c1-9-6-11-5-4-10-7-13(18-2)14(19-3)8-12(10)15(11)16(9)17/h4-5,7-9H,6H2,1-3H3 (InChI with fixed H layer), O=C1c2c3cc(OC)c(OC)cc3ccc2CC1C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018360
title: NMR data for 2-(dimethylphosphino)-1-phenylphospholane , phospholane, 2-(dimethylphosphino)-1-phenyl- , InChI=1S/C12H18P2/c1-13(2)12-9-6-10-14(12)11-7-4-3-5-8-11/h3-5,7-8,12H,6,9-10H2,1-2H3 (INChI), XWLDXYQJZTTXFG-UHFFFAOYSA-N (InChI Key), InChI=1/C12H18P2/c1-13(2)12-9-6-10-14(12)11-7-4-3-5-8-11/h3-5,7-8,12H,6,9-10H2,1-2H3 (InChI with fixed H layer), c1ccc(cc1)P2CCCC2P(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017731
title: NMR data for rel-4-{2-[(3R,5R)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione , 2,6-piperidinedione, 4-[2-[(3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]- , InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11?,12?/m0/s1 (INChI), YPHMISFOHDHNIV-CRRMYELQSA-N (InChI Key), InChI=1/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11?,12?/m0/s1/f/h16H (InChI with fixed H layer), O=C1NC(=O)CC(C1)CC(O)C2C(=O)C(C)CC(C)C2 (SMILES), C([H])([H])([H])C1([H])C([H])([H])C([H])(C([H])([H])[H])C(=O)C([H])(C1([H])[H])C([H])(C([H])([H])C2([H])C([H])([H])C(=O)N([H])C(=O)C2([H])[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10022709
title: NMR data for 4,13-(epoxyoctanooxy)hexahelicene , 9,16-(epoxyoctanooxy)benzo[c]naphtho[1,2-g]phenanthrene , InChI=1S/C34H30O2/c1-2-4-6-22-36-31-12-8-10-29-27(31)20-18-24-14-16-25-15-13-23-17-19-26-28(32(23)34(25)33(24)29)9-7-11-30(26)35-21-5-3-1/h7-20H,1-6,21-22H2 (INChI), PMFIHUUMJFRMRR-UHFFFAOYSA-N (InChI Key), InChI=1/C34H30O2/c1-2-4-6-22-36-31-12-8-10-29-27(31)20-18-24-14-16-25-15-13-23-17-19-26-28(32(23)34(25)33(24)29)9-7-11-30(26)35-21-5-3-1/h7-20H,1-6,21-22H2 (InChI with fixed H layer), O1c2cccc3c2ccc4ccc5ccc6ccc7c(OCCCCCCCC1)cccc7c6c5c43 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016345
title: NMR data for 4-hydroxy-1-pentofuranosylpyrimidin-2(1H)-one , 2(1H)-pyrimidinone, 4-hydroxy-1-pentofuranosyl- , InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16) (INChI), DRTQHJPVMGBUCF-UHFFFAOYSA-N (InChI Key), InChI=1/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/f/h13H (InChI with fixed H layer), O=C1N=C(O)C=CN1C2OC(CO)C(O)C2O (SMILES)
DOI: 10.18716/nmrshiftdb2/10018185
title: NMR data for methyl (2-oxotetrahydro-3-thienyl)dithiocarbamate , carbamodithioic acid, (tetrahydro-2-oxo-3-thienyl)-, methyl ester , InChI=1S/C6H9NOS3/c1-10-6(9)7-4-2-3-11-5(4)8/h4H,2-3H2,1H3,(H,7,9) (INChI), NYTXLPXXEKNRKS-UHFFFAOYSA-N (InChI Key), InChI=1/C6H9NOS3/c1-10-6(9)7-4-2-3-11-5(4)8/h4H,2-3H2,1H3,(H,7,9)/f/h7H (InChI with fixed H layer), O=C1SCCC1NC(=S)SC (SMILES)
DOI: 10.18716/nmrshiftdb2/10023675
title: NMR data for methyl 2-(2-ethynylbenzyl)-4-oxopentanoate , benzenepropanoic acid, 2-ethynyl-alpha-(2-oxopropyl)-, methyl ester , InChI=1S/C15H16O3/c1-4-12-7-5-6-8-13(12)10-14(9-11(2)16)15(17)18-3/h1,5-8,14H,9-10H2,2-3H3 (INChI), ONJOBHJSDADLKV-UHFFFAOYSA-N (InChI Key), InChI=1/C15H16O3/c1-4-12-7-5-6-8-13(12)10-14(9-11(2)16)15(17)18-3/h1,5-8,14H,9-10H2,2-3H3 (InChI with fixed H layer), O=C(OC)C(CC(=O)C)Cc1ccccc1C#C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017640
title: NMR data for (2E)-4-[6-(3-furyl)-3-methylpiperidin-2-yl]-2-methylbut-2-en-1-ol , 2-buten-1-ol, 4-[(3R)-6-(3-furanyl)-3-methyl-2-piperidinyl]-2-methyl-, (2E)- , InChI=1S/C15H23NO2/c1-11(9-17)3-5-14-12(2)4-6-15(16-14)13-7-8-18-10-13/h3,7-8,10,12,14-17H,4-6,9H2,1-2H3/b11-3+/t12-,14?,15?/m1/s1 (INChI), VACAXMGPQVSASV-KPTBICIESA-N (InChI Key), InChI=1/C15H23NO2/c1-11(9-17)3-5-14-12(2)4-6-15(16-14)13-7-8-18-10-13/h3,7-8,10,12,14-17H,4-6,9H2,1-2H3/b11-3+/t12-,14?,15?/m1/s1 (InChI with fixed H layer), OCC(=CCC1NC(c2cocc2)CCC1C)C (SMILES), C([H])([H])([H])C(=C([H])C([H])([H])C1([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C2=C([H])OC([H])=C2[H])N1[H])C([H])([H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10022037
title: NMR data for 2-ethyl-1-[2,3,4,6-tetrakis-O-(2,2-dimethylpropanoyl)hexopyranosyl]-2,3-dihydropyridin-4(1H)-one , 4(1H)-pyridinone, 2-ethyl-2,3-dihydro-1-[2,3,4,6-tetrakis-O-(2,2-dimethyl-1-oxopropyl)hexopyranosyl]- , InChI=1S/C33H53NO10/c1-14-19-17-20(35)15-16-34(19)25-24(44-29(39)33(11,12)13)23(43-28(38)32(8,9)10)22(42-27(37)31(5,6)7)21(41-25)18-40-26(36)30(2,3)4/h15-16,19,21-25H,14,17-18H2,1-13H3 (INChI), YWXTXSLTHHABJU-UHFFFAOYSA-N (InChI Key), InChI=1/C33H53NO10/c1-14-19-17-20(35)15-16-34(19)25-24(44-29(39)33(11,12)13)23(43-28(38)32(8,9)10)22(42-27(37)31(5,6)7)21(41-25)18-40-26(36)30(2,3)4/h15-16,19,21-25H,14,17-18H2,1-13H3 (InChI with fixed H layer), O=C(OCC1OC(N2C=CC(=O)CC2CC)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)C(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023935
title: NMR data for 2-methoxy-9H-thioxanthene 10-oxide , 9H-thioxanthene, 2-methoxy-, 10-oxide , InChI=1S/C14H12O2S/c1-16-12-6-7-14-11(9-12)8-10-4-2-3-5-13(10)17(14)15/h2-7,9H,8H2,1H3 (INChI), AJYYZOOYYKTJQA-UHFFFAOYSA-N (InChI Key), InChI=1/C14H12O2S/c1-16-12-6-7-14-11(9-12)8-10-4-2-3-5-13(10)17(14)15/h2-7,9H,8H2,1H3 (InChI with fixed H layer), O=S1c2ccccc2Cc3cc(OC)ccc31 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023705
title: NMR data for 1-(1-chloropropyl)-1H-1,2,3-benzotriazole , 1H-1,2,3-benzotriazole, 1-(1-chloropropyl)- , InChI=1S/C9H10ClN3/c1-2-9(10)13-8-6-4-3-5-7(8)11-12-13/h3-6,9H,2H2,1H3 (INChI), UUVDOIDQYDUOCW-UHFFFAOYSA-N (InChI Key), InChI=1/C9H10ClN3/c1-2-9(10)13-8-6-4-3-5-7(8)11-12-13/h3-6,9H,2H2,1H3 (InChI with fixed H layer), ClC(n1nnc2ccccc21)CC (SMILES)