cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10022247
title: NMR data for methyl 4-{[2-deoxy-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-O-(4-methoxybenzyl)hexopyranosyl]thio}butanoate , butanoic acid, 4-[[2-deoxy-2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-O-[(4-methoxyphenyl)methyl]hexopyranosyl]thio]-, methyl ester , InChI=1S/C34H39NO9S/c1-40-22-15-13-21(14-16-22)19-42-32-28(18-36)44-33(45-17-7-12-29(37)41-2)30(31(32)38)35-34(39)43-20-27-25-10-5-3-8-23(25)24-9-4-6-11-26(24)27/h3-6,8-11,13-16,27-28,30-33,36,38H,7,12,17-20H2,1-2H3,(H,35,39) (INChI), PLZJTETXMBPASH-UHFFFAOYSA-N (InChI Key), InChI=1/C34H39NO9S/c1-40-22-15-13-21(14-16-22)19-42-32-28(18-36)44-33(45-17-7-12-29(37)41-2)30(31(32)38)35-34(39)43-20-27-25-10-5-3-8-23(25)24-9-4-6-11-26(24)27/h3-6,8-11,13-16,27-28,30-33,36,38H,7,12,17-20H2,1-2H3,(H,35,39)/f/h35H (InChI with fixed H layer), O=C(OCC1c2ccccc2-c3ccccc31)NC4C(OC(CO)C(OCc5ccc(OC)cc5)C4O)SCCCC(=O)OC (SMILES)
DOI: 10.18716/nmrshiftdb2/10016697
title: NMR data for S-methyl methanesulfinothioate , methanesulfinothioic acid, S-methyl ester , InChI=1S/C2H6OS2/c1-4-5(2)3/h1-2H3 (INChI), RRGUMJYEQDVBFP-UHFFFAOYSA-N (InChI Key), InChI=1/C2H6OS2/c1-4-5(2)3/h1-2H3 (InChI with fixed H layer), O=S(SC)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018408
title: NMR data for 1-oxooctahydro-2-benzofuran-4,7-diyl diacetate , 1(3H)-isobenzofuranone, 4,7-bis(acetyloxy)hexahydro- , InChI=1S/C12H16O6/c1-6(13)17-9-3-4-10(18-7(2)14)11-8(9)5-16-12(11)15/h8-11H,3-5H2,1-2H3 (INChI), IJUSXGVDIWHBKU-UHFFFAOYSA-N (InChI Key), InChI=1/C12H16O6/c1-6(13)17-9-3-4-10(18-7(2)14)11-8(9)5-16-12(11)15/h8-11H,3-5H2,1-2H3 (InChI with fixed H layer), O=C(OC1CCC(OC(=O)C)C2COC(=O)C12)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018888
title: NMR data for 2,5-dimethyl-4-(phenylthio)-2,3-dihydrofuran , furan, 2,3-dihydro-2,5-dimethyl-4-(phenylthio)- , InChI=1S/C12H14OS/c1-9-8-12(10(2)13-9)14-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3 (INChI), CLAFTWCNRHMGOF-UHFFFAOYSA-N (InChI Key), InChI=1/C12H14OS/c1-9-8-12(10(2)13-9)14-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3 (InChI with fixed H layer), O1C(=C(Sc2ccccc2)CC1C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017657
title: NMR data for methyl (3xi,14beta,16alpha)-14-hydroxy-14,15-dihydroeburnamenine-14-carboxylate , eburnamenine-14-carboxylic acid, 14,15-dihydro-14-hydroxy-, methyl ester, (3xi,14beta,16alpha)- , InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18?,20-,21-/m0/s1 (INChI), RXPRRQLKFXBCSJ-LLQWEQGGSA-N (InChI Key), InChI=1/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18?,20-,21-/m0/s1 (InChI with fixed H layer), O=C(OC)C1(O)n2c3ccccc3c4c2C5N(CC4)CCCC5(CC)C1 (SMILES), C([H])([H])([H])C([H])([H])C12C([H])([H])C([H])([H])C([H])([H])N3C([H])([H])C([H])([H])C4=C(C13[H])N(C5=C4C([H])=C([H])C([H])=C5[H])C(C2([H])[H])(C(=O)OC([H])([H])[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016291
title: NMR data for 1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol , bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl- , InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3 (INChI), IAIHUHQCLTYTSF-UHFFFAOYSA-N (InChI Key), InChI=1/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3 (InChI with fixed H layer), OC1C(C)(C)C2CCC1(C)C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018002
title: NMR data for 14-acetyl-12-methoxypodocarpa-8,11,13-trien-7-one , 9(1H)-phenanthrenone, 8-acetyl-2,3,4,4a,10,10a-hexahydro-6-methoxy-1,1,4a-trimethyl- , InChI=1S/C20H26O3/c1-12(21)14-9-13(23-5)10-15-18(14)16(22)11-17-19(2,3)7-6-8-20(15,17)4/h9-10,17H,6-8,11H2,1-5H3 (INChI), YEJJFMRNKYSHDS-UHFFFAOYSA-N (InChI Key), InChI=1/C20H26O3/c1-12(21)14-9-13(23-5)10-15-18(14)16(22)11-17-19(2,3)7-6-8-20(15,17)4/h9-10,17H,6-8,11H2,1-5H3 (InChI with fixed H layer), O=C(c1cc(OC)cc2c1C(=O)CC3C2(C)CCCC3(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016157
title: NMR data for 1,6-dioxaspiro[4.5]decane , 1,6-dioxaspiro[4.5]decane , InChI=1S/C8H14O2/c1-2-6-9-8(4-1)5-3-7-10-8/h1-7H2 (INChI), HZWQUQZFYLDNPC-UHFFFAOYSA-N (InChI Key), InChI=1/C8H14O2/c1-2-6-9-8(4-1)5-3-7-10-8/h1-7H2 (InChI with fixed H layer), O1CCCCC12OCCC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017650
title: NMR data for 8'-ethyl-5-methoxy-2',3',4a',5',6',7',8',8a'-octahydrospiro[indole-2,4'-[1,6]methanoquinolin]-3(1H)-one , 1H-pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-7-methoxy-1,2-dimethyl- , InChI=1S/C20H26N2O2/c1-3-13-8-12-9-16-18(13)22(11-12)7-6-20(16)19(23)15-10-14(24-2)4-5-17(15)21-20/h4-5,10,12-13,16,18,21H,3,6-9,11H2,1-2H3 (INChI), DQOMBBVESFBJLX-UHFFFAOYSA-N (InChI Key), InChI=1/C20H26N2O2/c1-3-13-8-12-9-16-18(13)22(11-12)7-6-20(16)19(23)15-10-14(24-2)4-5-17(15)21-20/h4-5,10,12-13,16,18,21H,3,6-9,11H2,1-2H3 (InChI with fixed H layer), O=C1c2cc(OC)ccc2NC13CCN4CC5CC(CC)C4C3C5 (SMILES)
DOI: 10.5281/zenodo.3945468
title: ODP Leg 164, Hole 997B - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: Gas Hydrate Sampling on the Blake Ridge and Carolina Rise
DOI: 10.18716/nmrshiftdb2/10023795
title: NMR data for 6-chloro-9-cyclohex-2-en-1-yl-9H-purine , 9H-purine, 6-chloro-9-(2-cyclohexen-1-yl)- , InChI=1S/C11H11ClN4/c12-10-9-11(14-6-13-10)16(7-15-9)8-4-2-1-3-5-8/h2,4,6-8H,1,3,5H2 (INChI), XUWXXYRPSCHFJJ-UHFFFAOYSA-N (InChI Key), InChI=1/C11H11ClN4/c12-10-9-11(14-6-13-10)16(7-15-9)8-4-2-1-3-5-8/h2,4,6-8H,1,3,5H2 (InChI with fixed H layer), Clc1ncnc2c1ncn2C3C=CCCC3 (SMILES)
DOI: 10.5281/zenodo.3945467
title: ODP Leg 164, Hole 997B - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: Gas Hydrate Sampling on the Blake Ridge and Carolina Rise
DOI: 10.18716/nmrshiftdb2/10018694
title: NMR data for 3',9-di-tert-butyl-5',7-dimethyl-2'H,5H-spiro[1,3-benzoxathiepine-4,1'-cyclohexa[3,5]diene]-2,2'-dione , spiro[1,3-benzoxathiepin-4(5H),1'-cyclohexa[3,5]diene]-2,2'-dione, 3',9-bis(1,1-dimethylethyl)-5',7-dimethyl- , InChI=1S/C24H30O3S/c1-14-9-16-13-24(12-15(2)11-18(20(24)25)23(6,7)8)28-21(26)27-19(16)17(10-14)22(3,4)5/h9-12H,13H2,1-8H3 (INChI), IZYIUACYWDFFGT-UHFFFAOYSA-N (InChI Key), InChI=1/C24H30O3S/c1-14-9-16-13-24(12-15(2)11-18(20(24)25)23(6,7)8)28-21(26)27-19(16)17(10-14)22(3,4)5/h9-12H,13H2,1-8H3 (InChI with fixed H layer), O=C1Oc2c(cc(cc2C(C)(C)C)C)CC3(S1)C=C(C=C(C3=O)C(C)(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022935
title: NMR data for methyl 2-acetyl-3,3,7-trimethyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate , 4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylic acid, 2-acetyl-3,3,7-trimethyl-, methyl ester , InChI=1S/C11H17NO5/c1-6(13)12-7-8(16-10(12,2)3)17-11(7,4)9(14)15-5/h7-8H,1-5H3 (INChI), MTKVQTXRJSIJTK-UHFFFAOYSA-N (InChI Key), InChI=1/C11H17NO5/c1-6(13)12-7-8(16-10(12,2)3)17-11(7,4)9(14)15-5/h7-8H,1-5H3 (InChI with fixed H layer), O=C(OC)C1(OC2OC(N(C(=O)C)C21)(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019334
title: NMR data for 2-(dimethylamino)-1-phenanthro[3,4-d][1,3]dioxol-5-ylethanol , phenanthro[3,4-d]-1,3-dioxole-5-methanol, alpha-[(dimethylamino)methyl]- , InChI=1S/C19H19NO3/c1-20(2)10-16(21)15-9-17-19(23-11-22-17)18-13-6-4-3-5-12(13)7-8-14(15)18/h3-9,16,21H,10-11H2,1-2H3 (INChI), ZWKNRTYDZIWZBH-UHFFFAOYSA-N (InChI Key), InChI=1/C19H19NO3/c1-20(2)10-16(21)15-9-17-19(23-11-22-17)18-13-6-4-3-5-12(13)7-8-14(15)18/h3-9,16,21H,10-11H2,1-2H3 (InChI with fixed H layer), OC(c1cc2OCOc2c3c4ccccc4ccc13)CN(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017858
title: NMR data for ethyl 2-({[(2-isopropyl-5-methylcyclohexyl)oxy]carbonyl}amino)propane(dithioate) , propane(dithioic) acid, 2-[[[[5-methyl-2-(1-methylethyl)cyclohexyl]oxy]carbonyl]amino]-, ethyl ester , InChI=1S/C16H29NO2S2/c1-6-21-15(20)12(5)17-16(18)19-14-9-11(4)7-8-13(14)10(2)3/h10-14H,6-9H2,1-5H3,(H,17,18) (INChI), WPKGJOMVBJWUBV-UHFFFAOYSA-N (InChI Key), InChI=1/C16H29NO2S2/c1-6-21-15(20)12(5)17-16(18)19-14-9-11(4)7-8-13(14)10(2)3/h10-14H,6-9H2,1-5H3,(H,17,18)/f/h17H (InChI with fixed H layer), O=C(OC1CC(C)CCC1C(C)C)NC(C(=S)SCC)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10015788
title: NMR data for 3,5-dimethyl-2-pentylcyclopent-2-en-1-one , 2-cyclopenten-1-one, 3,5-dimethyl-2-pentyl- , InChI=1S/C12H20O/c1-4-5-6-7-11-9(2)8-10(3)12(11)13/h10H,4-8H2,1-3H3 (INChI), PIGCITJFAZYQNX-UHFFFAOYSA-N (InChI Key), InChI=1/C12H20O/c1-4-5-6-7-11-9(2)8-10(3)12(11)13/h10H,4-8H2,1-3H3 (InChI with fixed H layer), O=C1C(=C(C)CC1C)CCCCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10019079
title: NMR data for 1-cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl acetate , 2,4-cyclohexadien-1-one, 6-(acetyloxy)-6-cyclopropyl- , InChI=1S/C11H12O3/c1-8(12)14-11(9-5-6-9)7-3-2-4-10(11)13/h2-4,7,9H,5-6H2,1H3 (INChI), YPQIESMITHVSEK-UHFFFAOYSA-N (InChI Key), InChI=1/C11H12O3/c1-8(12)14-11(9-5-6-9)7-3-2-4-10(11)13/h2-4,7,9H,5-6H2,1H3 (InChI with fixed H layer), O=C(OC1(C=CC=CC1=O)C2CC2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017753
title: NMR data for benzyl {2-[(2-hydrazino-2-oxoethyl)amino]-1-methyl-2-oxoethyl}carbamate (non-preferred name) , InChI=1S/C13H18N4O4/c1-9(12(19)15-7-11(18)17-14)16-13(20)21-8-10-5-3-2-4-6-10/h2-6,9H,7-8,14H2,1H3,(H,15,19)(H,16,20)(H,17,18) (INChI), UJFXMSFXFGVPEX-UHFFFAOYSA-N (InChI Key), InChI=1/C13H18N4O4/c1-9(12(19)15-7-11(18)17-14)16-13(20)21-8-10-5-3-2-4-6-10/h2-6,9H,7-8,14H2,1H3,(H,15,19)(H,16,20)(H,17,18)/f/h15-17H (InChI with fixed H layer), O=C(OCc1ccccc1)NC(C(=O)NCC(=O)NN)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018955
title: NMR data for 2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine , 1H-3-benzazepine, 2-(3,4-dimethoxyphenyl)-2,3,4,5-tetrahydro-7,8-dimethoxy- , InChI=1S/C20H25NO4/c1-22-17-6-5-14(11-18(17)23-2)16-9-15-12-20(25-4)19(24-3)10-13(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3 (INChI), LCMUZSJVZOTGPH-UHFFFAOYSA-N (InChI Key), InChI=1/C20H25NO4/c1-22-17-6-5-14(11-18(17)23-2)16-9-15-12-20(25-4)19(24-3)10-13(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3 (InChI with fixed H layer), O(c1ccc(cc1OC)C2NCCc3cc(OC)c(OC)cc3C2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023710
title: NMR data for 1-[isopropoxy(phenyl)methyl]-1H-1,2,3-benzotriazole , 1H-1,2,3-benzotriazole, 1-[(1-methylethoxy)phenylmethyl]- , InChI=1S/C16H17N3O/c1-12(2)20-16(13-8-4-3-5-9-13)19-15-11-7-6-10-14(15)17-18-19/h3-12,16H,1-2H3 (INChI), HEYLVMYYPUFBGS-UHFFFAOYSA-N (InChI Key), InChI=1/C16H17N3O/c1-12(2)20-16(13-8-4-3-5-9-13)19-15-11-7-6-10-14(15)17-18-19/h3-12,16H,1-2H3 (InChI with fixed H layer), n1nn(c2ccccc12)C(OC(C)C)c3ccccc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018144
title: NMR data for 4-(4,7-dimethoxy-9H-beta-carbolin-1-yl)-7,10-dimethoxy-1,2,3,4-tetrahydroindolo[2,3-a]quinolizine , indolo[2,3-a]quinolizine, 4-(4,7-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1,2,3,4-tetrahydro-7,10-dimethoxy- , InChI=1S/C30H28N4O4/c1-35-16-9-11-19-20(12-16)32-28-22-6-5-7-23(34(22)15-25(38-4)27(19)28)29-30-26(24(37-3)14-31-29)18-10-8-17(36-2)13-21(18)33-30/h8-15,23,33H,5-7H2,1-4H3 (INChI), ZLXVSSDCCKVREE-UHFFFAOYSA-N (InChI Key), InChI=1/C30H28N4O4/c1-35-16-9-11-19-20(12-16)32-28-22-6-5-7-23(34(22)15-25(38-4)27(19)28)29-30-26(24(37-3)14-31-29)18-10-8-17(36-2)13-21(18)33-30/h8-15,23,33H,5-7H2,1-4H3 (InChI with fixed H layer), n1cc(OC)c2c3ccc(OC)cc3[nH]c2c1C4n5cc(OC)c6-c(nc7cc(OC)ccc76)c5CCC4 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022928
title: NMR data for 4-bromo-2-phenylbut-3-yn-2-ol , benzenemethanol, alpha-(bromoethynyl)-alpha-methyl- , InChI=1S/C10H9BrO/c1-10(12,7-8-11)9-5-3-2-4-6-9/h2-6,12H,1H3 (INChI), PORDLQGOWZDVQW-UHFFFAOYSA-N (InChI Key), InChI=1/C10H9BrO/c1-10(12,7-8-11)9-5-3-2-4-6-9/h2-6,12H,1H3 (InChI with fixed H layer), BrC#CC(O)(c1ccccc1)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018636
title: NMR data for (3Z)-3,7,11-trimethyldodeca-1,3,10-triene-6,7-diol , 1,3,10-dodecatriene-6,7-diol, 3,7,11-trimethyl-, (3Z)- , InChI=1S/C15H26O2/c1-6-13(4)9-10-14(16)15(5,17)11-7-8-12(2)3/h6,8-9,14,16-17H,1,7,10-11H2,2-5H3/b13-9- (INChI), JICBLASENXCHQN-LCYFTJDESA-N (InChI Key), InChI=1/C15H26O2/c1-6-13(4)9-10-14(16)15(5,17)11-7-8-12(2)3/h6,8-9,14,16-17H,1,7,10-11H2,2-5H3/b13-9- (InChI with fixed H layer), OC(CC=C(C=C)C)C(O)(C)CCC=C(C)C (SMILES), C([H])([H])=C([H])C(=C([H])C([H])([H])C([H])(C(C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])O[H])O[H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10019329
title: NMR data for methyl (3alpha,14alpha,16alpha,17beta)-17-hydroxy-14,15-dihydroeburnamenine-14-carboxylate , eburnamenine-14-carboxylic acid, 14,15-dihydro-17-hydroxy-, methyl ester, (3alpha,14alpha,16alpha,17beta)- , InChI=1S/C21H26N2O3/c1-3-21-12-16(20(25)26-2)23-15-7-5-4-6-13(15)14-8-10-22(11-9-17(21)24)19(21)18(14)23/h4-7,16-17,19,24H,3,8-12H2,1-2H3/t16-,17-,19-,21-/m1/s1 (INChI), FUOPUWHYIPCHBN-VGUOSERISA-N (InChI Key), InChI=1/C21H26N2O3/c1-3-21-12-16(20(25)26-2)23-15-7-5-4-6-13(15)14-8-10-22(11-9-17(21)24)19(21)18(14)23/h4-7,16-17,19,24H,3,8-12H2,1-2H3/t16-,17-,19-,21-/m1/s1 (InChI with fixed H layer), O=C(OC)C1n2c3ccccc3c4c2C5N(CC4)CCC(O)C5(CC)C1 (SMILES), C([H])([H])([H])C([H])([H])C12C([H])([H])C([H])(C(=O)OC([H])([H])[H])N3C4=C(C([H])=C([H])C([H])=C4[H])C5=C3C1([H])N(C([H])([H])C5([H])[H])C([H])([H])C([H])([H])C2([H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10023074
title: NMR data for methyl 4,5-dimethylindane-2-carboxylate , 1H-indene-2-carboxylic acid, 2,3-dihydro-4,5-dimethyl-, methyl ester , InChI=1S/C13H16O2/c1-8-4-5-10-6-11(13(14)15-3)7-12(10)9(8)2/h4-5,11H,6-7H2,1-3H3 (INChI), KFLJLMUHPKMXOR-UHFFFAOYSA-N (InChI Key), InChI=1/C13H16O2/c1-8-4-5-10-6-11(13(14)15-3)7-12(10)9(8)2/h4-5,11H,6-7H2,1-3H3 (InChI with fixed H layer), O=C(OC)C1Cc2ccc(c(c2C1)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022384
title: NMR data for 2-phenyl-1-[2,3,4,6-tetrakis-O-(2,2-dimethylpropanoyl)hexopyranosyl]piperidin-4-one , 4-piperidinone, 2-phenyl-1-[2,3,4,6-tetrakis-O-(2,2-dimethyl-1-oxopropyl)hexopyranosyl]- , InChI=1S/C37H55NO10/c1-34(2,3)30(40)44-21-25-26(46-31(41)35(4,5)6)27(47-32(42)36(7,8)9)28(48-33(43)37(10,11)12)29(45-25)38-19-18-23(39)20-24(38)22-16-14-13-15-17-22/h13-17,24-29H,18-21H2,1-12H3 (INChI), IVEHNOGQOBCABQ-UHFFFAOYSA-N (InChI Key), InChI=1/C37H55NO10/c1-34(2,3)30(40)44-21-25-26(46-31(41)35(4,5)6)27(47-32(42)36(7,8)9)28(48-33(43)37(10,11)12)29(45-25)38-19-18-23(39)20-24(38)22-16-14-13-15-17-22/h13-17,24-29H,18-21H2,1-12H3 (InChI with fixed H layer), O=C(OCC1OC(N2CCC(=O)CC2c3ccccc3)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/nmrshiftdb2/10023072
title: NMR data for methyl 5,7-dimethyl-1-oxoindane-2-carboxylate , 1H-indene-2-carboxylic acid, 2,3-dihydro-5,7-dimethyl-1-oxo-, methyl ester , InChI=1S/C13H14O3/c1-7-4-8(2)11-9(5-7)6-10(12(11)14)13(15)16-3/h4-5,10H,6H2,1-3H3 (INChI), ZXQKQVLNLHRLEM-UHFFFAOYSA-N (InChI Key), InChI=1/C13H14O3/c1-7-4-8(2)11-9(5-7)6-10(12(11)14)13(15)16-3/h4-5,10H,6H2,1-3H3 (InChI with fixed H layer), O=C(OC)C1C(=O)c2c(cc(cc2C1)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018950
title: NMR data for (4R,4aR,5S,6R,9S,12S,12aR)-9-(acetyloxy)-4-isopropyl-6-methyl-1,10-bis(methylene)tetradecahydro-5,12-epoxybenzo[10]annulen-6-yl rel-butanoate , butanoic acid, (4R,4aR,5S,6R,9S,12S,12aR)-9-(acetyloxy)tetradecahydro-6-methyl-1,10-bis(methylene)-4-(1-methylethyl)-5,12-epoxybenzocyclodecen-6-yl ester , InChI=1S/C26H40O5/c1-8-9-22(28)31-26(7)13-12-20(29-18(6)27)17(5)14-21-23-16(4)10-11-19(15(2)3)24(23)25(26)30-21/h15,19-21,23-25H,4-5,8-14H2,1-3,6-7H3/t19-,20+,21+,23-,24-,25+,26-/m1/s1 (INChI), LDKXFFLNFSVXJW-UYOKVPKHSA-N (InChI Key), InChI=1/C26H40O5/c1-8-9-22(28)31-26(7)13-12-20(29-18(6)27)17(5)14-21-23-16(4)10-11-19(15(2)3)24(23)25(26)30-21/h15,19-21,23-25H,4-5,8-14H2,1-3,6-7H3/t19-,20+,21+,23-,24-,25+,26-/m1/s1 (InChI with fixed H layer), O=C(OC1C(=C)CC2OC(C3C2C(=C)CCC3C(C)C)C(OC(=O)CCC)(C)CC1)C (SMILES), C([H])([H])([H])C([H])([H])C([H])([H])C(=O)OC1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C(=C([H])[H])C([H])([H])C2([H])C3([H])C(=C([H])[H])C([H])([H])C([H])([H])C([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C3([H])C1([H])O2)OC(=O)C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017700
title: NMR data for rel-(2R,4aR,6aR,7R,10S,11aR,12aS)-2-amino-4a,6a,7,10-tetramethyldocosahydronaphtho[2'',1'':4',5']indeno[1',2':5,6]pyrano[3,2-b]pyridin-11a(1H)-ol , naphth[2'',1'':4',5']indeno[1',2':5,6]pyrano[3,2-b]pyridin-11a(1H)-ol, 2-aminodocosahydro-4a,6a,7,10-tetramethyl-, (2S,4aS,6aS,7S,10R,11aS,12aR)- , InChI=1S/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3/t15-,16+,17?,18+,19?,20?,21?,22-,23?,24?,25+,26+,27+/m1/s1 (INChI), ZPTJKUUQUDRHTL-YBKVVMOPSA-N (InChI Key), InChI=1/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3/t15-,16+,17?,18+,19?,20?,21?,22-,23?,24?,25+,26+,27+/m1/s1 (InChI with fixed H layer), OC12OC3CC4C5CCC6CC(N)CCC6(C)C5CCC4(C)C3C(C)C2NCC(C)C1 (SMILES), C([H])([H])([H])C1([H])C([H])([H])C2(C([H])(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])N([H])[H])O2)N([H])C1([H])[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017938
title: NMR data for (3-bromo-5-methyl-2-furyl)(phenyl)methanol , 2-furanmethanol, 3-bromo-5-methyl-alpha-phenyl- , InChI=1S/C12H11BrO2/c1-8-7-10(13)12(15-8)11(14)9-5-3-2-4-6-9/h2-7,11,14H,1H3 (INChI), RQCDCRRLXDRXPI-UHFFFAOYSA-N (InChI Key), InChI=1/C12H11BrO2/c1-8-7-10(13)12(15-8)11(14)9-5-3-2-4-6-9/h2-7,11,14H,1H3 (InChI with fixed H layer), Brc1cc(oc1C(O)c2ccccc2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017695
title: NMR data for 1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydrobenzo[a]heptalen-9(5H)-one , benzo[a]heptalen-9(5H)-one, 6,7-dihydro-1,2,3,10-tetramethoxy-7-(methylamino)- , InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3 (INChI), NNJPGOLRFBJNIW-UHFFFAOYSA-N (InChI Key), InChI=1/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3 (InChI with fixed H layer), O=C1C=C2C(=CC=C1OC)c3c(OC)c(OC)c(OC)cc3CCC2NC (SMILES)
DOI: 10.18716/nmrshiftdb2/10018470
title: NMR data for 2,3,6,7-tetramethyl-1,4a,5,8,8a,9a,10,10a-octahydroanthracen-9(4H)-one , 9(4H)-anthracenone, 1,4a,5,8,8a,9a,10,10a-octahydro-2,3,6,7-tetramethyl- , InChI=1S/C18H26O/c1-10-5-14-9-15-6-11(2)13(4)8-17(15)18(19)16(14)7-12(10)3/h14-17H,5-9H2,1-4H3 (INChI), USQJYFGHGBVUMW-UHFFFAOYSA-N (InChI Key), InChI=1/C18H26O/c1-10-5-14-9-15-6-11(2)13(4)8-17(15)18(19)16(14)7-12(10)3/h14-17H,5-9H2,1-4H3 (InChI with fixed H layer), O=C1C2CC(=C(C)CC2CC3CC(=C(C)CC13)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022341
title: NMR data for {4-(1,3-dioxolan-2-yl)-2-[(2-ethylhexyl)oxy]phenyl}methanol , benzenemethanol, 4-(1,3-dioxolan-2-yl)-2-[(2-ethylhexyl)oxy]- , InChI=1S/C18H28O4/c1-3-5-6-14(4-2)13-22-17-11-15(7-8-16(17)12-19)18-20-9-10-21-18/h7-8,11,14,18-19H,3-6,9-10,12-13H2,1-2H3 (INChI), ALLWGDQJFCJRBF-UHFFFAOYSA-N (InChI Key), InChI=1/C18H28O4/c1-3-5-6-14(4-2)13-22-17-11-15(7-8-16(17)12-19)18-20-9-10-21-18/h7-8,11,14,18-19H,3-6,9-10,12-13H2,1-2H3 (InChI with fixed H layer), OCc1ccc(cc1OCC(CC)CCCC)C2OCCO2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022951
title: NMR data for 5-tert-butyldihydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one , 1H,3H,5H-thiazolo[3,4-c]oxazol-3-one, 5-(1,1-dimethylethyl)dihydro- , InChI=1S/C9H15NO2S/c1-9(2,3)7-10-6(5-13-7)4-12-8(10)11/h6-7H,4-5H2,1-3H3 (INChI), ISGMACWMJIZRSY-UHFFFAOYSA-N (InChI Key), InChI=1/C9H15NO2S/c1-9(2,3)7-10-6(5-13-7)4-12-8(10)11/h6-7H,4-5H2,1-3H3 (InChI with fixed H layer), O=C1OCC2N1C(SC2)C(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016468
title: NMR data for 3-methylcyclohexene , cyclohexene, 3-methyl- , InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3 (INChI), UZPWKTCMUADILM-UHFFFAOYSA-N (InChI Key), InChI=1/C7H12/c1-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3 (InChI with fixed H layer), C1=CC(C)CCC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023857
title: NMR data for 2-[2-(8-isopropyl-4-methyl-3,3-dioxido-6,11-dioxo-1,2,6,11-tetrahydroanthra[2,1-b]thien-10-yl)ethyl]-1,3-dimethyl-3-vinylcyclohexanecarboxylic acid (non-preferred name) , [1]benzothieno[2,3-d]isoxazole, 3a,8b-dihydro-3-(2,4,6-trimethylphenyl)-, 4,4-dioxide , InChI=1S/C33H38O6S/c1-7-32(5)12-8-13-33(6,31(36)37)25(32)10-9-20-16-21(18(2)3)17-24-26(20)29(35)27-22-11-14-40(38,39)30(22)19(4)15-23(27)28(24)34/h7,15-18,25H,1,8-14H2,2-6H3,(H,36,37) (INChI), UCAFQHQDRKJQDS-UHFFFAOYSA-N (InChI Key), InChI=1/C33H38O6S/c1-7-32(5)12-8-13-33(6,31(36)37)25(32)10-9-20-16-21(18(2)3)17-24-26(20)29(35)27-22-11-14-40(38,39)30(22)19(4)15-23(27)28(24)34/h7,15-18,25H,1,8-14H2,2-6H3,(H,36,37)/f/h36H (InChI with fixed H layer), O=C1c2cc(cc(c2C(=O)c3c1cc(c4c3CCS4(=O)=O)C)CCC5C(C=C)(C)CCCC5(C(=O)O)C)C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018415
title: NMR data for 13-hydroxy-12-methoxypodocarpa-8,11,13-trien-7-one , 9(1H)-phenanthrenone, 2,3,4,4a,10,10a-hexahydro-7-hydroxy-6-methoxy-1,1,4a-trimethyl- , InChI=1S/C18H24O3/c1-17(2)6-5-7-18(3)12-9-15(21-4)14(20)8-11(12)13(19)10-16(17)18/h8-9,16,20H,5-7,10H2,1-4H3 (INChI), QAMSYZWBOZEXRW-UHFFFAOYSA-N (InChI Key), InChI=1/C18H24O3/c1-17(2)6-5-7-18(3)12-9-15(21-4)14(20)8-11(12)13(19)10-16(17)18/h8-9,16,20H,5-7,10H2,1-4H3 (InChI with fixed H layer), O=C1c2cc(O)c(OC)cc2C3(C)CCCC(C)(C)C3C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019260
title: NMR data for 1,6-diazabicyclo[3.1.0]hexane , 1,6-diazabicyclo[3.1.0]hexane , InChI=1S/C4H8N2/c1-2-4-5-6(4)3-1/h4-5H,1-3H2 (INChI), NHBJDIGRVMVSMT-UHFFFAOYSA-N (InChI Key), InChI=1/C4H8N2/c1-2-4-5-6(4)3-1/h4-5H,1-3H2 (InChI with fixed H layer), N1N2CCCC12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018309
title: NMR data for 2,2-dimethyltetrahydro-4,8-methano[1,3]dioxolo[4,5-d]oxepin-5(4H)-one , 4,8-methano-1,3-dioxolo[4,5-d]oxepin-5(4H)-one, tetrahydro-2,2-dimethyl- , InChI=1S/C10H14O4/c1-10(2)13-7-5-3-6(8(7)14-10)9(11)12-4-5/h5-8H,3-4H2,1-2H3 (INChI), XTHPBGCIJMXYNI-UHFFFAOYSA-N (InChI Key), InChI=1/C10H14O4/c1-10(2)13-7-5-3-6(8(7)14-10)9(11)12-4-5/h5-8H,3-4H2,1-2H3 (InChI with fixed H layer), O=C1OCC2CC1C3OC(OC32)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022248
title: NMR data for 5-allyl-2-(4-chlorophenyl)-1-[2,3,4-tris-O-(2,2-dimethylpropanoyl)pentopyranosyl]-2,3-dihydropyridin-4(1H)-one , 4(1H)-pyridinone, 2-(4-chlorophenyl)-2,3-dihydro-5-(2-propenyl)-1-[2,3,4-tris-O-(2,2-dimethyl-1-oxopropyl)pentopyranosyl]- , InChI=1S/C34H46ClNO8/c1-11-12-21-18-36(23(17-24(21)37)20-13-15-22(35)16-14-20)28-27(44-31(40)34(8,9)10)26(43-30(39)33(5,6)7)25(19-41-28)42-29(38)32(2,3)4/h11,13-16,18,23,25-28H,1,12,17,19H2,2-10H3 (INChI), YEILFAPRJIDCNB-UHFFFAOYSA-N (InChI Key), InChI=1/C34H46ClNO8/c1-11-12-21-18-36(23(17-24(21)37)20-13-15-22(35)16-14-20)28-27(44-31(40)34(8,9)10)26(43-30(39)33(5,6)7)25(19-41-28)42-29(38)32(2,3)4/h11,13-16,18,23,25-28H,1,12,17,19H2,2-10H3 (InChI with fixed H layer), O=C(OC1COC(N2C=C(C(=O)CC2c3ccc(Cl)cc3)CC=C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)C(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019084
title: NMR data for 4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one , 2-cyclohexen-1-one, 4,5,6-trihydroxy-2-methyl- , InChI=1S/C7H10O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,4,6-8,10-11H,1H3 (INChI), YNPFEYUTCGDFDD-UHFFFAOYSA-N (InChI Key), InChI=1/C7H10O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,4,6-8,10-11H,1H3 (InChI with fixed H layer), O=C1C(=CC(O)C(O)C1O)C (SMILES)