cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10018801
title: NMR data for diethyl [(2Z)-2-(3-hydroxy-3-methyl[1,3]thiazolo[3,2-a]benzimidazol-2(3H)-ylidene)ethyl]phosphonate , phosphonic acid, [(2Z)-2-(3-hydroxy-3-methylthiazolo[3,2-a]benzimidazol-2(3H)-ylidene)ethyl]-, diethyl ester , InChI=1S/C16H21N2O4PS/c1-4-21-23(20,22-5-2)11-10-14-16(3,19)18-13-9-7-6-8-12(13)17-15(18)24-14/h6-10,19H,4-5,11H2,1-3H3/b14-10- (INChI), MNEHGBDTVJJFIL-UVTDQMKNSA-N (InChI Key), InChI=1/C16H21N2O4PS/c1-4-21-23(20,22-5-2)11-10-14-16(3,19)18-13-9-7-6-8-12(13)17-15(18)24-14/h6-10,19H,4-5,11H2,1-3H3/b14-10- (InChI with fixed H layer), O=P(OCC)(OCC)CC=C1Sc2nc3ccccc3n2C1(O)C (SMILES), C([H])([H])([H])C([H])([H])OP(=O)(C([H])([H])C([H])=C1C(C([H])([H])[H])(N2C3=C(C([H])=C([H])C([H])=C3[H])N=C2S1)O[H])OC([H])([H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018985
title: NMR data for (1E)-1-isoquinolin-1-ylethanone oxime , ethanone, 1-(1-isoquinolinyl)-, oxime, (1E)- , InChI=1S/C11H10N2O/c1-8(13-14)11-10-5-3-2-4-9(10)6-7-12-11/h2-7,14H,1H3/b13-8+ (INChI), GOQPVTDERBMNLA-MDWZMJQESA-N (InChI Key), InChI=1/C11H10N2O/c1-8(13-14)11-10-5-3-2-4-9(10)6-7-12-11/h2-7,14H,1H3/b13-8+ (InChI with fixed H layer), ON=C(c1nccc2ccccc21)C (SMILES), C([H])([H])([H])C(=NO[H])C1=NC([H])=C([H])C2=C1C([H])=C([H])C([H])=C2[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017641
title: NMR data for 15-methyllycopodan-5-one , 1,9-ethanobenzo[i]quinolizin-14-one, dodecahydro-11-methyl- , InChI=1S/C16H25NO/c1-11-8-12-9-15(18)14-5-3-7-17-6-2-4-13(12)16(14,17)10-11/h11-14H,2-10H2,1H3 (INChI), BCZFSDNVXODRAJ-UHFFFAOYSA-N (InChI Key), InChI=1/C16H25NO/c1-11-8-12-9-15(18)14-5-3-7-17-6-2-4-13(12)16(14,17)10-11/h11-14H,2-10H2,1H3 (InChI with fixed H layer), O=C1CC2CC(C)CC34N(CCCC13)CCCC24 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018591
title: NMR data for tert-butyl 4-[(1Z)-3-bromo-2-fluoroprop-1-en-1-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate , 3-oxazolidinecarboxylic acid, 4-[(1Z)-3-bromo-2-fluoro-1-propenyl]-2,2-dimethyl-, 1,1-dimethylethyl ester , InChI=1S/C13H21BrFNO3/c1-12(2,3)19-11(17)16-10(6-9(15)7-14)8-18-13(16,4)5/h6,10H,7-8H2,1-5H3/b9-6- (INChI), LVURESXRRRTUEM-TWGQIWQCSA-N (InChI Key), InChI=1/C13H21BrFNO3/c1-12(2,3)19-11(17)16-10(6-9(15)7-14)8-18-13(16,4)5/h6,10H,7-8H2,1-5H3/b9-6- (InChI with fixed H layer), O=C(OC(C)(C)C)N1C(C=C(F)CBr)COC1(C)C (SMILES), C([H])([H])([H])C(C([H])([H])[H])(C([H])([H])[H])OC(=O)N1C([H])(C([H])=C(C([H])([H])Br)F)C([H])([H])OC1(C([H])([H])[H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017701
title: NMR data for 2-(dimethylamino)-N-[(10Z)-7-isobutyl-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-4-methylpentanamide , pentanamide, 2-(dimethylamino)-4-methyl-N-[(10Z)-3-(1-methylethyl)-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]- , InChI=1S/C28H44N4O4/c1-17(2)15-22-26(33)29-14-13-20-9-11-21(12-10-20)36-25(19(5)6)24(28(35)30-22)31-27(34)23(32(7)8)16-18(3)4/h9-14,17-19,22-25H,15-16H2,1-8H3,(H,29,33)(H,30,35)(H,31,34)/b14-13- (INChI), NZSLQDJARYZBJR-YPKPFQOOSA-N (InChI Key), InChI=1/C28H44N4O4/c1-17(2)15-22-26(33)29-14-13-20-9-11-21(12-10-20)36-25(19(5)6)24(28(35)30-22)31-27(34)23(32(7)8)16-18(3)4/h9-14,17-19,22-25H,15-16H2,1-8H3,(H,29,33)(H,30,35)(H,31,34)/b14-13-/f/h29-31H (InChI with fixed H layer), O=C1NC=Cc2ccc(OC(C(NC(=O)C(N(C)C)CC(C)C)C(=O)NC1CC(C)C)C(C)C)cc2 (SMILES), C([H])([H])([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])C(=O)N([H])C([H])=C([H])C2=C([H])C([H])=C(C([H])=C2[H])OC([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C(=O)N1[H])N([H])C(=O)C([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N(C([H])([H])[H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018462
title: NMR data for methyl 3a-tert-butyl-3-cyano-2-oxo-2,3,3a,8a-tetrahydro-8H-furo[2,3-b]indole-8-carboxylate , 8H-furo[2,3-b]indole-8-carboxylic acid, 3-cyano-3a-(1,1-dimethylethyl)-2,3,3a,8a-tetrahydro-2-oxo-, methyl ester , InChI=1S/C17H18N2O4/c1-16(2,3)17-10-7-5-6-8-12(10)19(15(21)22-4)14(17)23-13(20)11(17)9-18/h5-8,11,14H,1-4H3 (INChI), ZZMRBWNKWIRXQP-UHFFFAOYSA-N (InChI Key), InChI=1/C17H18N2O4/c1-16(2,3)17-10-7-5-6-8-12(10)19(15(21)22-4)14(17)23-13(20)11(17)9-18/h5-8,11,14H,1-4H3 (InChI with fixed H layer), N#CC1C(=O)OC2N(C(=O)OC)c3ccccc3C12C(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022209
title: NMR data for methyl 6-{[2-{[(allyloxy)carbonyl]amino}-4,6-O-benzylidene-2-deoxy-3-O-(methylsulfonyl)hexopyranosyl]oxy}hexanoate , hexanoic acid, 6-[[2-deoxy-3-O-(methylsulfonyl)-4,6-O-(phenylmethylene)-2-[[(2-propenyloxy)carbonyl]amino]hexopyranosyl]oxy]-, methyl ester , InChI=1S/C25H35NO11S/c1-4-14-33-25(28)26-20-22(37-38(3,29)30)21-18(16-34-23(36-21)17-11-7-5-8-12-17)35-24(20)32-15-10-6-9-13-19(27)31-2/h4-5,7-8,11-12,18,20-24H,1,6,9-10,13-16H2,2-3H3,(H,26,28) (INChI), YZIGUQVZBODXCZ-UHFFFAOYSA-N (InChI Key), InChI=1/C25H35NO11S/c1-4-14-33-25(28)26-20-22(37-38(3,29)30)21-18(16-34-23(36-21)17-11-7-5-8-12-17)35-24(20)32-15-10-6-9-13-19(27)31-2/h4-5,7-8,11-12,18,20-24H,1,6,9-10,13-16H2,2-3H3,(H,26,28)/f/h26H (InChI with fixed H layer), O=C(OCC=C)NC1C(OCCCCCC(=O)OC)OC2COC(OC2C1OS(=O)(=O)C)c3ccccc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021891
title: NMR data for 3-[2-(4-bromobenzoyl)-2a-(4-bromophenyl)-2,2a,3,4-tetrahydroazeto[1,2-a][1,5]benzodiazepin-5(1H)-yl]-1-(4-bromophenyl)propan-1-one , 1-propanone, 3-[2-(4-bromobenzoyl)-2a-(4-bromophenyl)-2,2a,3,4-tetrahydroazeto[1,2-a][1,5]benzodiazepin-5(1H)-yl]-1-(4-bromophenyl)- , InChI=1S/C33H27Br3N2O2/c34-25-11-5-22(6-12-25)31(39)17-19-37-20-18-33(24-9-15-27(36)16-10-24)28(32(40)23-7-13-26(35)14-8-23)21-38(33)30-4-2-1-3-29(30)37/h1-16,28H,17-21H2 (INChI), QFYQWOWJHRTBIF-UHFFFAOYSA-N (InChI Key), InChI=1/C33H27Br3N2O2/c34-25-11-5-22(6-12-25)31(39)17-19-37-20-18-33(24-9-15-27(36)16-10-24)28(32(40)23-7-13-26(35)14-8-23)21-38(33)30-4-2-1-3-29(30)37/h1-16,28H,17-21H2 (InChI with fixed H layer), O=C(c1ccc(Br)cc1)CCN2c3ccccc3N4CC(C(=O)c5ccc(Br)cc5)C4(c6ccc(Br)cc6)CC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016145
title: NMR data for 2-thiatricyclo[3.3.1.1~3,7~]decane , 2-thiatricyclo[3.3.1.1~3,7~]decane , InChI=1S/C9H14S/c1-6-2-8-4-7(1)5-9(3-6)10-8/h6-9H,1-5H2 (INChI), NOBCRSKNBOQNEL-UHFFFAOYSA-N (InChI Key), InChI=1/C9H14S/c1-6-2-8-4-7(1)5-9(3-6)10-8/h6-9H,1-5H2 (InChI with fixed H layer), S1C2CC3CC1CC(C2)C3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017665
title: NMR data for 6,9,10-trimethoxy-1-methyl-2,3,12,12a-tetrahydro-1H-[1]benzoxepino[2,3,4-ij]isoquinoline , 1H-[1]benzoxepino[2,3,4-ij]isoquinoline, 2,3,12,12a-tetrahydro-6,9,10-trimethoxy-1-methyl- , InChI=1S/C20H23NO4/c1-21-8-7-12-5-6-15(22-2)20-19(12)14(21)9-13-10-17(23-3)18(24-4)11-16(13)25-20/h5-6,10-11,14H,7-9H2,1-4H3 (INChI), DTMXRZMJFCVJQS-UHFFFAOYSA-N (InChI Key), InChI=1/C20H23NO4/c1-21-8-7-12-5-6-15(22-2)20-19(12)14(21)9-13-10-17(23-3)18(24-4)11-16(13)25-20/h5-6,10-11,14H,7-9H2,1-4H3 (InChI with fixed H layer), O1c2cc(OC)c(OC)cc2CC3c4c1c(OC)ccc4CCN3C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016702
title: NMR data for S-ethyl ethanesulfinothioate , ethanesulfinothioic acid, S-ethyl ester , InChI=1S/C4H10OS2/c1-3-6-7(5)4-2/h3-4H2,1-2H3 (INChI), FIWQKOIUXFENIV-UHFFFAOYSA-N (InChI Key), InChI=1/C4H10OS2/c1-3-6-7(5)4-2/h3-4H2,1-2H3 (InChI with fixed H layer), O=S(SCC)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10022910
title: NMR data for 4-(3-chloro-1-phenylprop-2-yn-1-yl)-2,6-dimethylaniline , benzenamine, 4-(3-chloro-1-phenyl-2-propynyl)-2,6-dimethyl- , InChI=1S/C17H16ClN/c1-12-10-15(11-13(2)17(12)19)16(8-9-18)14-6-4-3-5-7-14/h3-7,10-11,16H,19H2,1-2H3 (INChI), MCEPHRUEVVONKN-UHFFFAOYSA-N (InChI Key), InChI=1/C17H16ClN/c1-12-10-15(11-13(2)17(12)19)16(8-9-18)14-6-4-3-5-7-14/h3-7,10-11,16H,19H2,1-2H3 (InChI with fixed H layer), ClC#CC(c1ccccc1)c2cc(c(N)c(c2)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016343
title: NMR data for 9-pentofuranosyl-9H-purin-6-ol , 9H-purin-6-ol, 9-pentofuranosyl- , InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18) (INChI), UGQMRVRMYYASKQ-UHFFFAOYSA-N (InChI Key), InChI=1/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/f/h18H (InChI with fixed H layer), Oc1ncnc2c1ncn2C3OC(CO)C(O)C3O (SMILES)
DOI: 10.18716/nmrshiftdb2/10018149
title: NMR data for methyl 4-[(4-methoxyfuro[2,3-b]quinolin-7-yl)oxy]-2-methylbutanoate , butanoic acid, 4-[(4-methoxyfuro[2,3-b]quinolin-7-yl)oxy]-2-methyl-, methyl ester , InChI=1S/C18H19NO5/c1-11(18(20)22-3)6-8-23-12-4-5-13-15(10-12)19-17-14(7-9-24-17)16(13)21-2/h4-5,7,9-11H,6,8H2,1-3H3 (INChI), WOPDGNHIWBYEOT-UHFFFAOYSA-N (InChI Key), InChI=1/C18H19NO5/c1-11(18(20)22-3)6-8-23-12-4-5-13-15(10-12)19-17-14(7-9-24-17)16(13)21-2/h4-5,7,9-11H,6,8H2,1-3H3 (InChI with fixed H layer), O=C(OC)C(C)CCOc1ccc2c(nc3occc3c2OC)c1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019027
title: NMR data for methyl 3-hydroxy-5'-methyl-3'-methylene-3'H-spiro[indene-1,2'-thiophene]-2-carboxylate , spiro[1H-indene-1,2'(3'H)-thiophene]-2-carboxylic acid, 3-hydroxy-5'-methyl-3'-methylene-, methyl ester , InChI=1S/C16H14O3S/c1-9-8-10(2)20-16(9)12-7-5-4-6-11(12)14(17)13(16)15(18)19-3/h4-8,17H,1H2,2-3H3 (INChI), HWDASTNJHNVFDC-UHFFFAOYSA-N (InChI Key), InChI=1/C16H14O3S/c1-9-8-10(2)20-16(9)12-7-5-4-6-11(12)14(17)13(16)15(18)19-3/h4-8,17H,1H2,2-3H3 (InChI with fixed H layer), O=C(OC)C1=C(O)c2ccccc2C31SC(=CC3=C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017692
title: NMR data for 6'-methoxy-10,11-dihydrocinchonan-9-ol , cinchonan-9-ol, 10,11-dihydro-6'-methoxy- , InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3 (INChI), LJOQGZACKSYWCH-UHFFFAOYSA-N (InChI Key), InChI=1/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3 (InChI with fixed H layer), OC(c1ccnc2ccc(OC)cc21)C3N4CCC(C3)C(C4)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10018176
title: NMR data for 5-[2-hydroxy-1-(2-methoxy-6-methylphenyl)ethyl]-1-methyl-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione , pyrrolo[3,4-d]-1,2,3-triazole-4,6(1H,5H)-dione, 3a,6a-dihydro-5-[2-hydroxy-1-(2-methoxy-6-methylphenyl)ethyl]-1-methyl- , InChI=1S/C15H18N4O4/c1-8-5-4-6-10(23-3)11(8)9(7-20)19-14(21)12-13(15(19)22)18(2)17-16-12/h4-6,9,12-13,20H,7H2,1-3H3 (INChI), NTOXMSAFPPDCGE-UHFFFAOYSA-N (InChI Key), InChI=1/C15H18N4O4/c1-8-5-4-6-10(23-3)11(8)9(7-20)19-14(21)12-13(15(19)22)18(2)17-16-12/h4-6,9,12-13,20H,7H2,1-3H3 (InChI with fixed H layer), O=C1N(C(=O)C2N(N=NC12)C)C(c3c(OC)cccc3C)CO (SMILES)
DOI: 10.18716/nmrshiftdb2/10018422
title: NMR data for 1,3-diphenylpropane-1,3-diamine , 1,3-propanediamine, 1,3-diphenyl- , InChI=1S/C15H18N2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10,14-15H,11,16-17H2 (INChI), ILDQIFPNBGCLRH-UHFFFAOYSA-N (InChI Key), InChI=1/C15H18N2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10,14-15H,11,16-17H2 (InChI with fixed H layer), NC(c1ccccc1)CC(N)c2ccccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017948
title: NMR data for 5-hydroxy-4-methoxy-7-oxo-7H-furo[3,2-g]chromene-6-carbaldehyde , 7H-furo[3,2-g][1]benzopyran-6-carboxaldehyde, 5-hydroxy-4-methoxy-7-oxo- , InChI=1S/C13H8O6/c1-17-12-6-2-3-18-8(6)4-9-10(12)11(15)7(5-14)13(16)19-9/h2-5,15H,1H3 (INChI), LKCSUNSOLGNEGJ-UHFFFAOYSA-N (InChI Key), InChI=1/C13H8O6/c1-17-12-6-2-3-18-8(6)4-9-10(12)11(15)7(5-14)13(16)19-9/h2-5,15H,1H3 (InChI with fixed H layer), O=CC=1C(=O)Oc2cc3occc3c(OC)c2C1O (SMILES)
DOI: 10.18716/nmrshiftdb2/10023474
title: NMR data for (2-bromohexyl)(2,4,6-trichlorophenyl)diazene oxide , benzene, 2-[(2-bromohexyl)-NNO-azoxy]-1,3,5-trichloro- , InChI=1S/C12H14BrCl3N2O/c1-2-3-4-8(13)7-17-18(19)12-10(15)5-9(14)6-11(12)16/h5-6,8H,2-4,7H2,1H3/b18-17- (INChI), DZOPBAJQQZPLTF-ZCXUNETKSA-N (InChI Key), InChI=1/C12H14BrCl3N2O/c1-2-3-4-8(13)7-17-18(19)12-10(15)5-9(14)6-11(12)16/h5-6,8H,2-4,7H2,1H3/b18-17- (InChI with fixed H layer), [O-][N+](=NCC(Br)CCCC)c1c(Cl)cc(Cl)cc1Cl (SMILES), C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])N=[N+](C1=C(C([H])=C(C([H])=C1Cl)Cl)Cl)[O-])Br (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10019253
title: NMR data for 6-methyl-1,5-diazabicyclo[3.1.0]hexane , 1,5-diazabicyclo[3.1.0]hexane, 6-methyl- , InChI=1S/C5H10N2/c1-5-6-3-2-4-7(5)6/h5H,2-4H2,1H3/t5-,6-,7+ (INChI), MKXYOHVXYCIKIS-POBXSPIYSA-N (InChI Key), InChI=1/C5H10N2/c1-5-6-3-2-4-7(5)6/h5H,2-4H2,1H3/t5-,6-,7+ (InChI with fixed H layer), N12N(CCC1)C2C (SMILES), C([H])([H])([H])C1([H])N2C([H])([H])C([H])([H])C([H])([H])N12 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018511
title: NMR data for methyl 2-[(4-chlorophenyl)sulfinyl]-4-methylpenta-2,3-dienoate , 2,3-pentadienoic acid, 2-[(4-chlorophenyl)sulfinyl]-4-methyl-, methyl ester , InChI=1S/C13H13ClO3S/c1-9(2)8-12(13(15)17-3)18(16)11-6-4-10(14)5-7-11/h4-7H,1-3H3 (INChI), LKTDVTDYSDVFLU-UHFFFAOYSA-N (InChI Key), InChI=1/C13H13ClO3S/c1-9(2)8-12(13(15)17-3)18(16)11-6-4-10(14)5-7-11/h4-7H,1-3H3 (InChI with fixed H layer), O=C(OC)C(=C=C(C)C)S(=O)c1ccc(Cl)cc1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017997
title: NMR data for 1-(12-methoxypodocarpa-8,11,13-trien-14-yl)ethanone , ethanone, 1-(4b,5,6,7,8,8a,9,10-octahydro-3-methoxy-4b,8,8-trimethyl-1-phenanthrenyl)- , InChI=1S/C20H28O2/c1-13(21)16-11-14(22-5)12-17-15(16)7-8-18-19(2,3)9-6-10-20(17,18)4/h11-12,18H,6-10H2,1-5H3 (INChI), NLMORCPKRUQUIF-UHFFFAOYSA-N (InChI Key), InChI=1/C20H28O2/c1-13(21)16-11-14(22-5)12-17-15(16)7-8-18-19(2,3)9-6-10-20(17,18)4/h11-12,18H,6-10H2,1-5H3 (InChI with fixed H layer), O=C(c1cc(OC)cc2c1CCC3C2(C)CCCC3(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018346
title: NMR data for (6Z,10E)-10-formyl-2,6-dimethyldodeca-2,6,10-trien-4-yne-9,12,12-triyl triacetate , 5,9-undecadien-7-ynal, 3-(acetyloxy)-2-[2,2-bis(acetyloxy)ethylidene]-6,10-dimethyl-, (2E,5Z)- , InChI=1S/C21H26O7/c1-14(2)8-7-9-15(3)10-11-20(26-16(4)23)19(13-22)12-21(27-17(5)24)28-18(6)25/h8,10,12-13,20-21H,11H2,1-6H3/b15-10-,19-12- (INChI), XHCKRICYYQUIMU-DYCZJJFASA-N (InChI Key), InChI=1/C21H26O7/c1-14(2)8-7-9-15(3)10-11-20(26-16(4)23)19(13-22)12-21(27-17(5)24)28-18(6)25/h8,10,12-13,20-21H,11H2,1-6H3/b15-10-,19-12- (InChI with fixed H layer), O=CC(=CC(OC(=O)C)OC(=O)C)C(OC(=O)C)CC=C(C#CC=C(C)C)C (SMILES), C([H])([H])([H])C(=C([H])C#CC(=C([H])C([H])([H])C([H])(C(=C([H])C([H])(OC(=O)C([H])([H])[H])OC(=O)C([H])([H])[H])C([H])=O)OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10021574
title: NMR data for 3-(acetylthio)-2-(3-bromobenzyl)propanoic acid , benzenepropanoic acid, alpha-[(acetylthio)methyl]-3-bromo- , InChI=1S/C12H13BrO3S/c1-8(14)17-7-10(12(15)16)5-9-3-2-4-11(13)6-9/h2-4,6,10H,5,7H2,1H3,(H,15,16) (INChI), UPDPVVQALJOODX-UHFFFAOYSA-N (InChI Key), InChI=1/C12H13BrO3S/c1-8(14)17-7-10(12(15)16)5-9-3-2-4-11(13)6-9/h2-4,6,10H,5,7H2,1H3,(H,15,16)/f/h15H (InChI with fixed H layer), O=C(SCC(C(=O)O)Cc1cccc(Br)c1)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023283
title: NMR data for 4-methyl-3,4-dihydronaphthalen-1(2H)-one , 1(2H)-naphthalenone, 3,4-dihydro-4-methyl- , InChI=1S/C11H12O/c1-8-6-7-11(12)10-5-3-2-4-9(8)10/h2-5,8H,6-7H2,1H3 (INChI), SRLHDEROUKFEMJ-UHFFFAOYSA-N (InChI Key), InChI=1/C11H12O/c1-8-6-7-11(12)10-5-3-2-4-9(8)10/h2-5,8H,6-7H2,1H3 (InChI with fixed H layer), O=C1c2ccccc2C(C)CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017887
title: NMR data for 1-(2-furyl)-1-hydroxy-4-methylpentan-3-one , 3-pentanone, 1-(2-furanyl)-1-hydroxy-4-methyl- , InChI=1S/C10H14O3/c1-7(2)8(11)6-9(12)10-4-3-5-13-10/h3-5,7,9,12H,6H2,1-2H3 (INChI), BOEQOKUWWHEVDX-UHFFFAOYSA-N (InChI Key), InChI=1/C10H14O3/c1-7(2)8(11)6-9(12)10-4-3-5-13-10/h3-5,7,9,12H,6H2,1-2H3 (InChI with fixed H layer), O=C(CC(O)c1occc1)C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018505
title: NMR data for 3,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one , bicyclo[4.1.0]hept-3-en-2-one, 3,7,7-trimethyl- , InChI=1S/C10H14O/c1-6-4-5-7-8(9(6)11)10(7,2)3/h4,7-8H,5H2,1-3H3 (INChI), SAFIHMIEMQFPDA-UHFFFAOYSA-N (InChI Key), InChI=1/C10H14O/c1-6-4-5-7-8(9(6)11)10(7,2)3/h4,7-8H,5H2,1-3H3 (InChI with fixed H layer), O=C1C(=CCC2C1C2(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022457
title: NMR data for 1-isopropylbutyl 4-methylbenzenesulfonate , 3-hexanol, 2-methyl-, 4-methylbenzenesulfonate , InChI=1S/C14H22O3S/c1-5-6-14(11(2)3)17-18(15,16)13-9-7-12(4)8-10-13/h7-11,14H,5-6H2,1-4H3 (INChI), NKBKESDDKKCLFP-UHFFFAOYSA-N (InChI Key), InChI=1/C14H22O3S/c1-5-6-14(11(2)3)17-18(15,16)13-9-7-12(4)8-10-13/h7-11,14H,5-6H2,1-4H3 (InChI with fixed H layer), O=S(=O)(OC(CCC)C(C)C)c1ccc(cc1)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018804
title: NMR data for methyl 8-[(6-amino-3H-purin-3-yl)methyl]-4-hydroxy-2-methyl-1-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-1,2,3,6,7,8-hexahydropyrrolo[3,2-e]indole-2-carboxylate , pyrrolo[3,2-e]indole-2-carboxylic acid, 8-[(6-amino-3H-purin-3-yl)methyl]-1,2,3,6,7,8-hexahydro-4-hydroxy-2-methyl-1-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-, methyl ester , InChI=1S/C31H30N8O8/c1-31(30(43)47-5)26(41)20-19-14(9-38-12-35-27(32)23-28(38)34-11-33-23)10-39(16(19)8-17(40)22(20)37-31)29(42)15-6-13-7-18(44-2)24(45-3)25(46-4)21(13)36-15/h6-8,11-12,14,36-37,40H,9-10,32H2,1-5H3 (INChI), CTYGPXKCJABMNB-UHFFFAOYSA-N (InChI Key), InChI=1/C31H30N8O8/c1-31(30(43)47-5)26(41)20-19-14(9-38-12-35-27(32)23-28(38)34-11-33-23)10-39(16(19)8-17(40)22(20)37-31)29(42)15-6-13-7-18(44-2)24(45-3)25(46-4)21(13)36-15/h6-8,11-12,14,36-37,40H,9-10,32H2,1-5H3 (InChI with fixed H layer), O=C(OC)C1(Nc2c(O)cc3c(c2C1=O)C(Cn4cnc(N)c-5ncnc54)CN3C(=O)c6cc7cc(OC)c(OC)c(OC)c7[nH]6)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017709
title: NMR data for 9-pentofuranosyl-9H-purine , 9H-purine, 9-pentofuranosyl- , InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/p-2 (INChI), VWWQXMAJTJZDQX-UHFFFAOYSA-L (InChI Key), InChI=1/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/p-2/fC27H31N9O15P2/h34H,28H2/q-2 (InChI with fixed H layer), O=C1N=C2C(=Nc3cc(c(cc3N2CC(O)C(O)C(O)COP(=O)([O-])OP(=O)([O-])OCC4OC(n5cnc6c(ncnc65)N)C(O)C4O)C)C)C(=O)N1 (SMILES), C([H])([H])([H])C1=C([H])C2=C(C([H])=C1C([H])([H])[H])N(C([H])([H])C([H])(C([H])(C([H])(C([H])([H])OP(=O)([O-])OP(=O)([O-])OC([H])([H])C3([H])C([H])(C([H])(C([H])(N4C([H])=NC5=C4N=C([H])N=C5N([H])[H])O3)O[H])O[H])O[H])O[H])O[H])C6=NC(=O)N([H])C(=O)C6=N2 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016978
title: NMR data for methyl N-acetylvalinate , valine, N-acetyl-, methyl ester , InChI=1S/C8H15NO3/c1-5(2)7(8(11)12-4)9-6(3)10/h5,7H,1-4H3,(H,9,10) (INChI), KCHNPFJMSOGXIT-UHFFFAOYSA-N (InChI Key), InChI=1/C8H15NO3/c1-5(2)7(8(11)12-4)9-6(3)10/h5,7H,1-4H3,(H,9,10)/f/h9H (InChI with fixed H layer), O=C(NC(C(=O)OC)C(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018326
title: NMR data for 5-{1-[(4-methylphenyl)sulfonyl]pyrrolidin-2-yl}dihydrofuran-2(3H)-one , pyrrolidine, 1-[(4-methylphenyl)sulfonyl]-2-(tetrahydro-5-oxo-2-furanyl)- , InChI=1S/C15H19NO4S/c1-11-4-6-12(7-5-11)21(18,19)16-10-2-3-13(16)14-8-9-15(17)20-14/h4-7,13-14H,2-3,8-10H2,1H3 (INChI), XYHASJBGUKJUAT-UHFFFAOYSA-N (InChI Key), InChI=1/C15H19NO4S/c1-11-4-6-12(7-5-11)21(18,19)16-10-2-3-13(16)14-8-9-15(17)20-14/h4-7,13-14H,2-3,8-10H2,1H3 (InChI with fixed H layer), O=C1OC(CC1)C2N(CCC2)S(=O)(=O)c3ccc(cc3)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023404
title: NMR data for 3-[azido(4-fluorophenyl)methyl]-2-phenyl-4H-thiochromen-4-one , 4H-1-benzothiopyran-4-one, 3-[azido(4-fluorophenyl)methyl]-2-phenyl- , InChI=1S/C22H14FN3OS/c23-16-12-10-14(11-13-16)20(25-26-24)19-21(27)17-8-4-5-9-18(17)28-22(19)15-6-2-1-3-7-15/h1-13,20H (INChI), LJYUASBNONKSQT-UHFFFAOYSA-N (InChI Key), InChI=1/C22H14FN3OS/c23-16-12-10-14(11-13-16)20(25-26-24)19-21(27)17-8-4-5-9-18(17)28-22(19)15-6-2-1-3-7-15/h1-13,20H (InChI with fixed H layer), [N-]=[N+]=NC(c1ccc(F)cc1)C=2C(=O)c3ccccc3SC2c4ccccc4 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016862
title: NMR data for dimethyl 2,3-dimethylsuccinate , butanedioic acid, 2,3-dimethyl-, dimethyl ester , InChI=1S/C8H14O4/c1-5(7(9)11-3)6(2)8(10)12-4/h5-6H,1-4H3 (INChI), MWWSWNCJAAQPLW-UHFFFAOYSA-N (InChI Key), InChI=1/C8H14O4/c1-5(7(9)11-3)6(2)8(10)12-4/h5-6H,1-4H3 (InChI with fixed H layer), O=C(OC)C(C)C(C(=O)OC)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10021695
title: NMR data for 2,2'-(carbonyldi-4,1-phenylene)bis(5-benzoyl-4,5,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3(2H,3aH)-dione) , pyrrolo[3,4-b]carbazole-1,3(2H,3aH)-dione, 2,2'-(carbonyldi-4,1-phenylene)bis[5-benzoyl-4,5,10,10a-tetrahydro- , InChI=1S/C55H38N4O7/c60-49(31-19-23-35(24-20-31)56-52(63)41-27-39-37-15-7-9-17-45(37)58(47(39)29-43(41)54(56)65)50(61)33-11-3-1-4-12-33)32-21-25-36(26-22-32)57-53(64)42-28-40-38-16-8-10-18-46(38)59(48(40)30-44(42)55(57)66)51(62)34-13-5-2-6-14-34/h1-26,41-44H,27-30H2 (INChI), XVYWEQLTFOYZPR-UHFFFAOYSA-N (InChI Key), InChI=1/C55H38N4O7/c60-49(31-19-23-35(24-20-31)56-52(63)41-27-39-37-15-7-9-17-45(37)58(47(39)29-43(41)54(56)65)50(61)33-11-3-1-4-12-33)32-21-25-36(26-22-32)57-53(64)42-28-40-38-16-8-10-18-46(38)59(48(40)30-44(42)55(57)66)51(62)34-13-5-2-6-14-34/h1-26,41-44H,27-30H2 (InChI with fixed H layer), O=C(c1ccc(cc1)N2C(=O)C3Cc4c5ccccc5n(C(=O)c6ccccc6)c4CC3C2=O)c7ccc(cc7)N8C(=O)C9Cc%10c%11ccccc%11n(C(=O)c%12ccccc%12)c%10CC9C8=O (SMILES)
DOI: 10.18716/nmrshiftdb2/10018319
title: NMR data for methyl chloro[1-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)cyclopropyl]acetate , cyclopropaneacetic acid, alpha-chloro-1-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-, methyl ester , InChI=1S/C14H12ClNO4/c1-20-13(19)10(15)14(6-7-14)16-11(17)8-4-2-3-5-9(8)12(16)18/h2-5,10H,6-7H2,1H3 (INChI), AJQDUIYIXVKIQS-UHFFFAOYSA-N (InChI Key), InChI=1/C14H12ClNO4/c1-20-13(19)10(15)14(6-7-14)16-11(17)8-4-2-3-5-9(8)12(16)18/h2-5,10H,6-7H2,1H3 (InChI with fixed H layer), O=C(OC)C(Cl)C1(N2C(=O)c3ccccc3C2=O)CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022937
title: NMR data for tert-butyl 4-[(4E)-5-hydroxy-6-methoxy-4-(2-methoxy-2-oxoethylidene)tetrahydro-2H-pyran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate , 3-oxazolidinecarboxylic acid, 2,2-dimethyl-4-[(4E)-tetrahydro-5-hydroxy-6-methoxy-4-(2-methoxy-2-oxoethylidene)-2H-pyran-2-yl]-, 1,1-dimethylethyl ester , InChI=1S/C19H31NO8/c1-18(2,3)28-17(23)20-12(10-26-19(20,4)5)13-8-11(9-14(21)24-6)15(22)16(25-7)27-13/h9,12-13,15-16,22H,8,10H2,1-7H3/b11-9+ (INChI), TWEFEBDAIZPIPV-PKNBQFBNSA-N (InChI Key), InChI=1/C19H31NO8/c1-18(2,3)28-17(23)20-12(10-26-19(20,4)5)13-8-11(9-14(21)24-6)15(22)16(25-7)27-13/h9,12-13,15-16,22H,8,10H2,1-7H3/b11-9+ (InChI with fixed H layer), O=C(OC)C=C1CC(OC(OC)C1O)C2N(C(=O)OC(C)(C)C)C(OC2)(C)C (SMILES), C([H])([H])([H])C(C([H])([H])[H])(C([H])([H])[H])OC(=O)N1C([H])(C([H])([H])OC1(C([H])([H])[H])C([H])([H])[H])C2([H])C([H])([H])C(=C([H])C(=O)OC([H])([H])[H])C([H])(C([H])(OC([H])([H])[H])O2)O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10019363
title: NMR data for 2,4-dimethoxy-6-methylenecyclohexa-2,4-dien-1-yl acetate , 2,4-cyclohexadien-1-ol, 2,4-dimethoxy-6-methylene-, acetate , InChI=1S/C11H14O4/c1-7-5-9(13-3)6-10(14-4)11(7)15-8(2)12/h5-6,11H,1H2,2-4H3 (INChI), MBMRTADRRJYUFS-UHFFFAOYSA-N (InChI Key), InChI=1/C11H14O4/c1-7-5-9(13-3)6-10(14-4)11(7)15-8(2)12/h5-6,11H,1H2,2-4H3 (InChI with fixed H layer), O=C(OC1C(OC)=CC(OC)=CC1=C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016945
title: NMR data for N,N'-dimethylethane-1,2-diamine , 1,2-ethanediamine, N,N'-dimethyl- , InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3 (INChI), KVKFRMCSXWQSNT-UHFFFAOYSA-N (InChI Key), InChI=1/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3 (InChI with fixed H layer), N(C)CCNC (SMILES)
DOI: 10.18716/nmrshiftdb2/10017890
title: NMR data for 3-(2-furyl)-3-hydroxy-1-phenylpropan-1-one , 1-propanone, 3-(2-furanyl)-3-hydroxy-1-phenyl- , InChI=1S/C13H12O3/c14-11(10-5-2-1-3-6-10)9-12(15)13-7-4-8-16-13/h1-8,12,15H,9H2 (INChI), MJCYHEPHYJROIU-UHFFFAOYSA-N (InChI Key), InChI=1/C13H12O3/c14-11(10-5-2-1-3-6-10)9-12(15)13-7-4-8-16-13/h1-8,12,15H,9H2 (InChI with fixed H layer), O=C(c1ccccc1)CC(O)c2occc2 (SMILES)