cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10021837
title: NMR data for 4,4'-{[2,5-bis(octyloxy)-1,4-phenylene]bis[(E)ethene-2,1-diyl-4,1-phenylene(E)ethene-2,1-diyl]}bis[2,5-bis(hexyloxy)benzonitrile] , benzonitrile, 4,4'-[[2,5-bis(octyloxy)-1,4-phenylene]bis[(E)-2,1-ethenediyl-4,1-phenylene(E)-2,1-ethenediyl]]bis[2,5-bis(hexyloxy)- , InChI=1S/C80H108N2O6/c1-7-13-19-25-27-33-55-83-75-57-70(48-44-66-37-41-68(42-38-66)46-50-72-60-80(88-54-32-24-18-12-6)74(64-82)62-78(72)86-52-30-22-16-10-4)76(84-56-34-28-26-20-14-8-2)58-69(75)47-43-65-35-39-67(40-36-65)45-49-71-59-79(87-53-31-23-17-11-5)73(63-81)61-77(71)85-51-29-21-15-9-3/h35-50,57-62H,7-34,51-56H2,1-6H3/b47-43+,48-44+,49-45+,50-46+ (INChI), MNEPPEDMSMUZBR-PBNHSYHDSA-N (InChI Key), InChI=1/C80H108N2O6/c1-7-13-19-25-27-33-55-83-75-57-70(48-44-66-37-41-68(42-38-66)46-50-72-60-80(88-54-32-24-18-12-6)74(64-82)62-78(72)86-52-30-22-16-10-4)76(84-56-34-28-26-20-14-8-2)58-69(75)47-43-65-35-39-67(40-36-65)45-49-71-59-79(87-53-31-23-17-11-5)73(63-81)61-77(71)85-51-29-21-15-9-3/h35-50,57-62H,7-34,51-56H2,1-6H3/b47-43+,48-44+,49-45+,50-46+ (InChI with fixed H layer), N#Cc1cc(OCCCCCC)c(C=Cc2ccc(cc2)C=Cc3cc(OCCCCCCCC)c(C=Cc4ccc(cc4)C=Cc5cc(OCCCCCC)c(C#N)cc5OCCCCCC)cc3OCCCCCCCC)cc1OCCCCCC (SMILES), C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC1=C([H])C(=C(C([H])=C1C([H])=C([H])C2=C([H])C([H])=C(C([H])=C2[H])C([H])=C([H])C3=C(C([H])=C(C#N)C(=C3[H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])=C([H])C4=C([H])C([H])=C(C([H])=C4[H])C([H])=C([H])C5=C(C([H])=C(C#N)C(=C5[H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10022002
title: NMR data for 4-[(3,7-dimethyloctyl)oxy]benzaldehyde , benzaldehyde, 4-[(3,7-dimethyloctyl)oxy]- , InChI=1S/C17H26O2/c1-14(2)5-4-6-15(3)11-12-19-17-9-7-16(13-18)8-10-17/h7-10,13-15H,4-6,11-12H2,1-3H3 (INChI), KEFSWZLMZYWFQF-UHFFFAOYSA-N (InChI Key), InChI=1/C17H26O2/c1-14(2)5-4-6-15(3)11-12-19-17-9-7-16(13-18)8-10-17/h7-10,13-15H,4-6,11-12H2,1-3H3 (InChI with fixed H layer), O=Cc1ccc(OCCC(C)CCCC(C)C)cc1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023771
title: NMR data for 1-benzyl-4,6-dichloro-7-methyl-1,3-dihydrothieno[3,4-c]pyridine 2,2-dioxide , thieno[3,4-c]pyridine, 4,6-dichloro-1,3-dihydro-7-methyl-1-(phenylmethyl)-, 2,2-dioxide , InChI=1S/C15H13Cl2NO2S/c1-9-13-11(15(17)18-14(9)16)8-21(19,20)12(13)7-10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3 (INChI), LOGZIOOBZVJBPL-UHFFFAOYSA-N (InChI Key), InChI=1/C15H13Cl2NO2S/c1-9-13-11(15(17)18-14(9)16)8-21(19,20)12(13)7-10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3 (InChI with fixed H layer), O=S1(=O)Cc2c(Cl)nc(Cl)c(c2C1Cc3ccccc3)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023065
title: NMR data for (3-bromo-4,4,4-trifluorobutyl)benzene , benzene, (3-bromo-4,4,4-trifluorobutyl)- , InChI=1S/C10H10BrF3/c11-9(10(12,13)14)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 (INChI), XIWWDGWDUYLQOZ-UHFFFAOYSA-N (InChI Key), InChI=1/C10H10BrF3/c11-9(10(12,13)14)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 (InChI with fixed H layer), FC(F)(F)C(Br)CCc1ccccc1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018183
title: NMR data for 3-hydroxy-2-methyl-7-[(1E)-prop-1-en-1-yl]-2,3-dihydro-4H,5H-pyrano[4,3-b]pyran-4,5-dione , 4H,5H-pyrano[4,3-b]pyran-4,5-dione, 2,3-dihydro-3-hydroxy-2-methyl-7-[(1E)-1-propenyl]- , InChI=1S/C12H12O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10,13H,1-2H3/b4-3+ (INChI), SDKXGAICTNHFCN-ONEGZZNKSA-N (InChI Key), InChI=1/C12H12O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10,13H,1-2H3/b4-3+ (InChI with fixed H layer), O=C1OC(C=CC)=CC=2OC(C)C(O)C(=O)C12 (SMILES), C([H])([H])([H])C([H])=C([H])C1=C([H])C2=C(C(=O)C([H])(C([H])(C([H])([H])[H])O2)O[H])C(=O)O1 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017733
title: NMR data for 4,6,8-trihydroxy-3a,12a-dihydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione , anthra[2,3-b]furo[3,2-d]furan-5,10-dione, 3a,12a-dihydro-4,6,8-trihydroxy- , InChI=1S/C18H10O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h1-5,7,18-20,23H (INChI), SJNDYXPJRUTLNW-UHFFFAOYSA-N (InChI Key), InChI=1/C18H10O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h1-5,7,18-20,23H (InChI with fixed H layer), O=C1c2cc(O)cc(O)c2C(=O)c3c(O)c4c(OC5OC=CC45)cc13 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021812
title: NMR data for 5-tert-butyl-2-propyl-2,3,4,5,6,7-hexahydro-1H-isoindol-1-one , 1H-isoindol-1-one, 5-(1,1-dimethylethyl)-2,3,4,5,6,7-hexahydro-2-propyl- , InChI=1S/C15H25NO/c1-5-8-16-10-11-9-12(15(2,3)4)6-7-13(11)14(16)17/h12H,5-10H2,1-4H3 (INChI), XPAKTKAWZNFEON-UHFFFAOYSA-N (InChI Key), InChI=1/C15H25NO/c1-5-8-16-10-11-9-12(15(2,3)4)6-7-13(11)14(16)17/h12H,5-10H2,1-4H3 (InChI with fixed H layer), O=C1C2=C(CN1CCC)CC(CC2)C(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018177
title: NMR data for 1,1-dibromo-2,3-bis(chloromethyl)cyclopropane , cyclopropane, 1,1-dibromo-2,3-bis(chloromethyl)- , InChI=1S/C5H6Br2Cl2/c6-5(7)3(1-8)4(5)2-9/h3-4H,1-2H2 (INChI), BZIODSPUZHMNST-UHFFFAOYSA-N (InChI Key), InChI=1/C5H6Br2Cl2/c6-5(7)3(1-8)4(5)2-9/h3-4H,1-2H2 (InChI with fixed H layer), ClCC1C(CCl)C1(Br)Br (SMILES)
DOI: 10.18716/nmrshiftdb2/10018822
title: NMR data for 4-hydroxy-1-(5-methylene-2,5-dihydrofuran-2-yl)pyrimidin-2(1H)-one , 2(1H)-pyrimidinone, 1-(2,5-dihydro-5-methylene-2-furanyl)-4-hydroxy- , InChI=1S/C9H8N2O3/c1-6-2-3-8(14-6)11-5-4-7(12)10-9(11)13/h2-5,8H,1H2,(H,10,12,13) (INChI), ZKZPKHFMGMCUNM-UHFFFAOYSA-N (InChI Key), InChI=1/C9H8N2O3/c1-6-2-3-8(14-6)11-5-4-7(12)10-9(11)13/h2-5,8H,1H2,(H,10,12,13)/f/h12H (InChI with fixed H layer), O=C1N=C(O)C=CN1C2OC(=C)C=C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017717
title: NMR data for 1-methyl-1-(7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl)ethyl 3-methylbut-2-enoate , 2-butenoic acid, 3-methyl-, 1-(2,3-dihydro-7-oxo-7H-furo[3,2-g][1]benzopyran-2-yl)-1-methylethyl ester , InChI=1S/C19H20O5/c1-11(2)7-18(21)24-19(3,4)16-9-13-8-12-5-6-17(20)23-14(12)10-15(13)22-16/h5-8,10,16H,9H2,1-4H3 (INChI), PQCLZBCFLJVBGA-UHFFFAOYSA-N (InChI Key), InChI=1/C19H20O5/c1-11(2)7-18(21)24-19(3,4)16-9-13-8-12-5-6-17(20)23-14(12)10-15(13)22-16/h5-8,10,16H,9H2,1-4H3 (InChI with fixed H layer), O=C1Oc2cc3OC(Cc3cc2C=C1)C(OC(=O)C=C(C)C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018875
title: NMR data for 2-phenyl-2,2a-dihydro-1H-cyclobuta[b]chromene , 1H-cyclobuta[b][1]benzopyran, 2,2a-dihydro-2-phenyl- , InChI=1S/C17H14O/c1-2-6-12(7-3-1)15-11-14-10-13-8-4-5-9-16(13)18-17(14)15/h1-10,15,17H,11H2 (INChI), SEFCWDORCVZBKP-UHFFFAOYSA-N (InChI Key), InChI=1/C17H14O/c1-2-6-12(7-3-1)15-11-14-10-13-8-4-5-9-16(13)18-17(14)15/h1-10,15,17H,11H2 (InChI with fixed H layer), O1c2ccccc2C=C3CC(c4ccccc4)C13 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019296
title: NMR data for 4-(1-hydroxyethyl)-1,8-dimethyl-9,10-dihydrophenanthrene-2,7-diol , 2,7-phenanthrenediol, 9,10-dihydro-4-(1-hydroxyethyl)-1,8-dimethyl- , InChI=1S/C18H20O3/c1-9-12-4-5-13-10(2)17(21)8-15(11(3)19)18(13)14(12)6-7-16(9)20/h6-8,11,19-21H,4-5H2,1-3H3 (INChI), YDWYZJSYJDBYIX-UHFFFAOYSA-N (InChI Key), InChI=1/C18H20O3/c1-9-12-4-5-13-10(2)17(21)8-15(11(3)19)18(13)14(12)6-7-16(9)20/h6-8,11,19-21H,4-5H2,1-3H3 (InChI with fixed H layer), Oc1ccc2-c3c(cc(O)c(c3CCc2c1C)C)C(O)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018526
title: NMR data for 1-(5-vinylcyclopent-2-en-1-yl)prop-2-en-1-yl acetate , 2-cyclopentene-1-methanol, alpha,5-diethenyl-, acetate , InChI=1S/C12H16O2/c1-4-10-7-6-8-11(10)12(5-2)14-9(3)13/h4-6,8,10-12H,1-2,7H2,3H3 (INChI), UGXVSFOECMBEPK-UHFFFAOYSA-N (InChI Key), InChI=1/C12H16O2/c1-4-10-7-6-8-11(10)12(5-2)14-9(3)13/h4-6,8,10-12H,1-2,7H2,3H3 (InChI with fixed H layer), O=C(OC(C=C)C1C=CCC1C=C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016282
title: NMR data for (2E)-3,7-dimethylocta-2,6-dien-1-ol , 2,6-octadien-1-ol, 3,7-dimethyl-, (2E)- , InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+ (INChI), GLZPCOQZEFWAFX-JXMROGBWSA-N (InChI Key), InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+ (InChI with fixed H layer), OCC=C(C)CCC=C(C)C (SMILES), C([H])([H])([H])C(=C([H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018244
title: NMR data for 4-acetyl-8,9-dimethoxy-5,6-dihydro-4H-benzo[de]-1,6-naphthyridine , 4H-benzo[de][1,6]naphthyridine, 4-acetyl-5,6-dihydro-8,9-dimethoxy- , InChI=1S/C15H16N2O3/c1-9(18)17-7-5-10-8-12(19-2)15(20-3)14-13(10)11(17)4-6-16-14/h4,6,8H,5,7H2,1-3H3 (INChI), JSTQTNFENADZSO-UHFFFAOYSA-N (InChI Key), InChI=1/C15H16N2O3/c1-9(18)17-7-5-10-8-12(19-2)15(20-3)14-13(10)11(17)4-6-16-14/h4,6,8H,5,7H2,1-3H3 (InChI with fixed H layer), O=C(N1c2ccnc3c(OC)c(OC)cc(c32)CC1)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018008
title: NMR data for 2-amino-2-(2-methoxy-6-methylphenyl)ethanol , benzeneethanol, beta-amino-2-methoxy-6-methyl- , InChI=1S/C10H15NO2/c1-7-4-3-5-9(13-2)10(7)8(11)6-12/h3-5,8,12H,6,11H2,1-2H3 (INChI), AFMQFALHAYHYEZ-UHFFFAOYSA-N (InChI Key), InChI=1/C10H15NO2/c1-7-4-3-5-9(13-2)10(7)8(11)6-12/h3-5,8,12H,6,11H2,1-2H3 (InChI with fixed H layer), OCC(N)c1c(OC)cccc1C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018912
title: NMR data for dimethyl rel-(1R,2S)-4-methyl-2-(2-methylprop-1-en-1-yl)-6-oxocyclohex-4-ene-1,3-dicarboxylate , 4-cyclohexene-1,3-dicarboxylic acid, 4-methyl-2-(2-methyl-1-propenyl)-6-oxo-, dimethyl ester, (1R,2S)- , InChI=1S/C15H20O5/c1-8(2)6-10-12(14(17)19-4)9(3)7-11(16)13(10)15(18)20-5/h6-7,10,12-13H,1-5H3/t10-,12?,13+/m0/s1 (INChI), UZLBMZAEXSCVIY-RDWQBYKPSA-N (InChI Key), InChI=1/C15H20O5/c1-8(2)6-10-12(14(17)19-4)9(3)7-11(16)13(10)15(18)20-5/h6-7,10,12-13H,1-5H3/t10-,12?,13+/m0/s1 (InChI with fixed H layer), O=C(OC)C1C(=O)C=C(C)C(C(=O)OC)C1C=C(C)C (SMILES), C([H])([H])([H])C(=C([H])C1([H])C([H])(C(=C([H])C(=O)C1([H])C(=O)OC([H])([H])[H])C([H])([H])[H])C(=O)OC([H])([H])[H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10022066
title: NMR data for pyrrolidin-2-ylmethanol , 2-pyrrolidinemethanol , InChI=1S/C5H11NO/c7-4-5-2-1-3-6-5/h5-7H,1-4H2 (INChI), HVVNJUAVDAZWCB-UHFFFAOYSA-N (InChI Key), InChI=1/C5H11NO/c7-4-5-2-1-3-6-5/h5-7H,1-4H2 (InChI with fixed H layer), OCC1NCCC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10015817
title: NMR data for bicyclo[4.1.0]heptan-7-ol , bicyclo[4.1.0]heptan-7-ol , InChI=1S/C7H12O/c8-7-5-3-1-2-4-6(5)7/h5-8H,1-4H2 (INChI), QMIUADBGGPTBNU-UHFFFAOYSA-N (InChI Key), InChI=1/C7H12O/c8-7-5-3-1-2-4-6(5)7/h5-8H,1-4H2 (InChI with fixed H layer), OC1C2CCCCC12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022741
title: NMR data for ethyl 2-cyano-3-ethyl-3-methylpentanoate , pentanoic acid, 2-cyano-3-ethyl-3-methyl-, ethyl ester , InChI=1S/C11H19NO2/c1-5-11(4,6-2)9(8-12)10(13)14-7-3/h9H,5-7H2,1-4H3 (INChI), PXNPOAWWRDFKSI-UHFFFAOYSA-N (InChI Key), InChI=1/C11H19NO2/c1-5-11(4,6-2)9(8-12)10(13)14-7-3/h9H,5-7H2,1-4H3 (InChI with fixed H layer), N#CC(C(=O)OCC)C(C)(CC)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10018936
title: NMR data for 3a-hydroxy-6-oxo-2,3,3a,6,7,7a-hexahydro-1H-indole-2-carboxylic acid , 1H-indole-2-carboxylic acid, 2,3,3a,6,7,7a-hexahydro-3a-hydroxy-6-oxo- , InChI=1S/C9H11NO4/c11-5-1-2-9(14)4-6(8(12)13)10-7(9)3-5/h1-2,6-7,10,14H,3-4H2,(H,12,13) (INChI), MHFIAGHSIKMCHJ-UHFFFAOYSA-N (InChI Key), InChI=1/C9H11NO4/c11-5-1-2-9(14)4-6(8(12)13)10-7(9)3-5/h1-2,6-7,10,14H,3-4H2,(H,12,13)/f/h12H (InChI with fixed H layer), O=C(O)C1NC2CC(=O)C=CC2(O)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017927
title: NMR data for dimethyl 2,6-diaminoheptanedioate , heptanedioic acid, 2,6-diamino-, dimethyl ester , InChI=1S/C9H18N2O4/c1-14-8(12)6(10)4-3-5-7(11)9(13)15-2/h6-7H,3-5,10-11H2,1-2H3 (INChI), UJSUWCBMTJCQAX-UHFFFAOYSA-N (InChI Key), InChI=1/C9H18N2O4/c1-14-8(12)6(10)4-3-5-7(11)9(13)15-2/h6-7H,3-5,10-11H2,1-2H3 (InChI with fixed H layer), O=C(OC)C(N)CCCC(N)C(=O)OC (SMILES)
DOI: 10.5281/zenodo.4647961
title: Dataset for Mapping Stellar Surfaces II: An interpretable Gaussian process model for light curves

description: Dataset used in the generation of the figures in Luger et al. (2021).
description: {"references": ["Luger et al. (2021), arXiv:2102.01697"]}
DOI: 10.18716/nmrshiftdb2/10018902
title: NMR data for 10,10a-dihydro-7H-7,10-epoxybenzo[c]chromene , 7,10-epoxy-7H-dibenzo[b,d]pyran, 10,10a-dihydro- , InChI=1S/C13H10O2/c1-2-4-10-8(3-1)13-9(7-14-10)11-5-6-12(13)15-11/h1-7,11-13H (INChI), IXWUDTGUQAQSFF-UHFFFAOYSA-N (InChI Key), InChI=1/C13H10O2/c1-2-4-10-8(3-1)13-9(7-14-10)11-5-6-12(13)15-11/h1-7,11-13H (InChI with fixed H layer), O1C=C2C3OC(C=C3)C2c4ccccc14 (SMILES)
DOI: 10.5281/zenodo.4647960
title: Dataset for Mapping Stellar Surfaces II: An interpretable Gaussian process model for light curves

description: Dataset used in the generation of the figures in Luger et al. (2021).
description: {"references": ["Luger et al. (2021), arXiv:2102.01697"]}
DOI: 10.18716/nmrshiftdb2/10021658
title: NMR data for 3,4,5,6-tetrahydro-1H-benzo[3,4]cyclohepta[1,2-c]furan-1-one , 1H-benzo[3,4]cyclohepta[1,2-c]furan-1-one, 3,4,5,6-tetrahydro- , InChI=1S/C13H12O2/c14-13-12-10(8-15-13)6-3-5-9-4-1-2-7-11(9)12/h1-2,4,7H,3,5-6,8H2 (INChI), QLWJPYMUQTVYGG-UHFFFAOYSA-N (InChI Key), InChI=1/C13H12O2/c14-13-12-10(8-15-13)6-3-5-9-4-1-2-7-11(9)12/h1-2,4,7H,3,5-6,8H2 (InChI with fixed H layer), O=C1OCC2=C1c3ccccc3CCC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018246
title: NMR data for 9H-pyrido[4,3,2-mn][1,3]thiazolo[4,5-b]acridin-9-one , 9H-pyrido[4,3,2-mn]thiazolo[4,5-b]acridin-9-one , InChI=1S/C16H7N3OS/c20-15-13-11-9(8-3-1-2-4-10(8)19-13)5-6-17-12(11)14-16(15)21-7-18-14/h1-7H (INChI), SABDUJMZZVLRAS-UHFFFAOYSA-N (InChI Key), InChI=1/C16H7N3OS/c20-15-13-11-9(8-3-1-2-4-10(8)19-13)5-6-17-12(11)14-16(15)21-7-18-14/h1-7H (InChI with fixed H layer), O=C1c2nc3ccccc3c4ccnc(-c5ncsc15)c24 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018464
title: NMR data for (3E)-1,5,7-tribromo-2,6,8-trichloro-2,6-dimethyloct-3-ene , 3-octene, 1,5,7-tribromo-2,6,8-trichloro-2,6-dimethyl-, (3E)- , InChI=1S/C10H14Br3Cl3/c1-9(15,6-11)4-3-7(12)10(2,16)8(13)5-14/h3-4,7-8H,5-6H2,1-2H3/b4-3+ (INChI), PHKONGFYKSGPSW-ONEGZZNKSA-N (InChI Key), InChI=1/C10H14Br3Cl3/c1-9(15,6-11)4-3-7(12)10(2,16)8(13)5-14/h3-4,7-8H,5-6H2,1-2H3/b4-3+ (InChI with fixed H layer), ClCC(Br)C(Cl)(C)C(Br)C=CC(Cl)(C)CBr (SMILES), C([H])([H])([H])C(C([H])=C([H])C([H])(C(C([H])([H])[H])(C([H])(C([H])([H])Cl)Br)Cl)Br)(C([H])([H])Br)Cl (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018759
title: NMR data for 8-bromo-2-hydroxynaphthoquinonato , 1,4-naphthalenedione, 8-bromo-2-hydroxy- , InChI=1S/C10H5BrO3/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,13H (INChI), JQERKVSOWBVEMK-UHFFFAOYSA-N (InChI Key), InChI=1/C10H5BrO3/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,13H (InChI with fixed H layer), O=C1C=C(O)C(=O)c2c(Br)cccc12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018605
title: NMR data for N-[(3Z)-5-acetyl-2-methyl-4a,5-dihydro[1,3,4]thiadiazino[6,5-b]indol-3(2H)-ylidene]methanamine , [1,3,4]thiadiazino[6,5-b]indole, 5-acetyl-2,3,4a,5-tetrahydro-2-methyl-3-(methylimino)-, (3Z)- , InChI=1S/C13H14N4OS/c1-8(18)17-10-7-5-4-6-9(10)11-12(17)19-13(14-2)16(3)15-11/h4-7,12H,1-3H3/b14-13- (INChI), WFTFPLNNDLCDIL-YPKPFQOOSA-N (InChI Key), InChI=1/C13H14N4OS/c1-8(18)17-10-7-5-4-6-9(10)11-12(17)19-13(14-2)16(3)15-11/h4-7,12H,1-3H3/b14-13- (InChI with fixed H layer), O=C(N1c2ccccc2C3=NN(C(=NC)SC31)C)C (SMILES), C([H])([H])([H])C(=O)N1C2=C(C([H])=C([H])C([H])=C2[H])C3=NN(C([H])([H])[H])C(=NC([H])([H])[H])SC31[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10021261
title: NMR data for 2-{[(E)-1,2-dichlorovinyl]oxy}-1-phenylethanamine , benzenemethanamine, alpha-[[[(E)-1,2-dichloroethenyl]oxy]methyl]- , InChI=1S/C10H11Cl2NO/c11-6-10(12)14-7-9(13)8-4-2-1-3-5-8/h1-6,9H,7,13H2/b10-6- (INChI), OYAVZPAHRNTGFC-POHAHGRESA-N (InChI Key), InChI=1/C10H11Cl2NO/c11-6-10(12)14-7-9(13)8-4-2-1-3-5-8/h1-6,9H,7,13H2/b10-6- (InChI with fixed H layer), ClC=C(Cl)OCC(N)c1ccccc1 (SMILES), C1([H])=C([H])C([H])=C(C([H])=C1[H])C([H])(C([H])([H])OC(=C([H])Cl)Cl)N([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017711
title: NMR data for methyl 6-(acetylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate , 4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-(acetylamino)-3,3-dimethyl-7-oxo-, methyl ester , InChI=1S/C11H16N2O4S/c1-5(14)12-6-8(15)13-7(10(16)17-4)11(2,3)18-9(6)13/h6-7,9H,1-4H3,(H,12,14) (INChI), MKXNPFKSNJZLMR-UHFFFAOYSA-N (InChI Key), InChI=1/C11H16N2O4S/c1-5(14)12-6-8(15)13-7(10(16)17-4)11(2,3)18-9(6)13/h6-7,9H,1-4H3,(H,12,14)/f/h12H (InChI with fixed H layer), O=C(OC)C1N2C(=O)C(NC(=O)C)C2SC1(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018898
title: NMR data for rel-(3a'R,4'S,7'R,7a'S)-2'-methyleneoctahydrospiro[cyclopropane-1,1'-[4,7]methanoindene] , 5-isoxazolecarboxylic acid, 2,3-dihydro-2-methyl-3-oxo-, methyl ester , InChI=1S/C13H18/c1-8-6-11-9-2-3-10(7-9)12(11)13(8)4-5-13/h9-12H,1-7H2/t9-,10+,11+,12-/m1/s1 (INChI), BMOIMDXRNKQLCN-NOOOWODRSA-N (InChI Key), InChI=1/C13H18/c1-8-6-11-9-2-3-10(7-9)12(11)13(8)4-5-13/h9-12H,1-7H2/t9-,10+,11+,12-/m1/s1 (InChI with fixed H layer), C=C1CC2C3CCC(C3)C2C14CC4 (SMILES), C([H])([H])=C1C([H])([H])C2([H])C3([H])C([H])([H])C([H])([H])C([H])(C3([H])[H])C2([H])C41C([H])([H])C4([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018876
title: NMR data for methyl 7-methylenespiro[2.4]heptane-5-carboxylate , spiro[2.4]heptane-5-carboxylic acid, 7-methylene-, methyl ester , InChI=1S/C10H14O2/c1-7-5-8(9(11)12-2)6-10(7)3-4-10/h8H,1,3-6H2,2H3 (INChI), MHJHBTRUUBJHOF-UHFFFAOYSA-N (InChI Key), InChI=1/C10H14O2/c1-7-5-8(9(11)12-2)6-10(7)3-4-10/h8H,1,3-6H2,2H3 (InChI with fixed H layer), O=C(OC)C1CC(=C)C2(CC2)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016197
title: NMR data for octahydro-3H-isochromen-3-one , 3H-2-benzopyran-3-one, octahydro- , InChI=1S/C9H14O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h7-8H,1-6H2 (INChI), AYMWCZFEDLLHMI-UHFFFAOYSA-N (InChI Key), InChI=1/C9H14O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h7-8H,1-6H2 (InChI with fixed H layer), O=C1OCC2CCCCC2C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016144
title: NMR data for 2-oxatricyclo[3.3.1.1~3,7~]decane , 2-oxatricyclo[3.3.1.1~3,7~]decane , InChI=1S/C9H14O/c1-6-2-8-4-7(1)5-9(3-6)10-8/h6-9H,1-5H2 (INChI), CMRFJAMFEWYMKE-UHFFFAOYSA-N (InChI Key), InChI=1/C9H14O/c1-6-2-8-4-7(1)5-9(3-6)10-8/h6-9H,1-5H2 (InChI with fixed H layer), O1C2CC3CC1CC(C2)C3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021641
title: NMR data for ethyl 2,3-di-O-acetyl-4,6-O-benzylidene-1-thiohexopyranoside , hexopyranoside, ethyl 4,6-O-(phenylmethylene)-1-thio-, diacetate , InChI=1S/C19H24O7S/c1-4-27-19-17(24-12(3)21)16(23-11(2)20)15-14(25-19)10-22-18(26-15)13-8-6-5-7-9-13/h5-9,14-19H,4,10H2,1-3H3 (INChI), BGOREHVDTRERIG-UHFFFAOYSA-N (InChI Key), InChI=1/C19H24O7S/c1-4-27-19-17(24-12(3)21)16(23-11(2)20)15-14(25-19)10-22-18(26-15)13-8-6-5-7-9-13/h5-9,14-19H,4,10H2,1-3H3 (InChI with fixed H layer), O=C(OC1C(OC2COC(OC2C1OC(=O)C)c3ccccc3)SCC)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10021268
title: NMR data for 7,20-dimethyl-3,12,15-trioxa-22,23-dithia-6,7,9,18,20,21-hexaazatricyclo[17.2.1.1~5,8~]tricosa-1(21),5,8,18-tetraene , 3,12,15-trioxa-22,23-dithia-6,7,9,18,20,21-hexaazatricyclo[17.2.1.1~5,8~]tricosa-5,8,18,21-tetraene, 7,20-dimethyl- , InChI=1S/C14H22N6O3S2/c1-19-13-15-3-5-21-7-8-22-6-4-16-14-20(2)18-12(25-14)10-23-9-11(17-19)24-13/h3-10H2,1-2H3/b15-13-,16-14- (INChI), ZRROHNVVVWWKBH-VMNXYWKNSA-N (InChI Key), InChI=1/C14H22N6O3S2/c1-19-13-15-3-5-21-7-8-22-6-4-16-14-20(2)18-12(25-14)10-23-9-11(17-19)24-13/h3-10H2,1-2H3/b15-13-,16-14- (InChI with fixed H layer), N1=C2SC(=NCCOCCOCCN=C3SC(=NN3C)COC2)N1C (SMILES), C([H])([H])([H])N1C2=NC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])N=C3N(C([H])([H])[H])N=C(C([H])([H])OC([H])([H])C(=N1)S2)S3 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018416
title: NMR data for dimethyl 4-oxooctahydro-1,7-(methanooxymethano)azulene-8,8a(1H)-dicarboxylate , 4,6-propano-1H-cyclopent[c]oxepin-5,5a(3H)-dicarboxylic acid, hexahydro-9-oxo-, dimethyl ester , InChI=1S/C16H22O6/c1-20-14(18)13-9-3-6-12(17)11-5-4-10(8-22-7-9)16(11,13)15(19)21-2/h9-11,13H,3-8H2,1-2H3 (INChI), NJFWOYIWOZIGKC-UHFFFAOYSA-N (InChI Key), InChI=1/C16H22O6/c1-20-14(18)13-9-3-6-12(17)11-5-4-10(8-22-7-9)16(11,13)15(19)21-2/h9-11,13H,3-8H2,1-2H3 (InChI with fixed H layer), O=C(OC)C1C2COCC3CCC(C(=O)CC2)C13C(=O)OC (SMILES)
DOI: 10.18716/nmrshiftdb2/10017691
title: NMR data for 12a-vinyl-7,8,12a,12b,13,13a-hexahydro-10H-indolizino[1',8':2,3,4]cyclopenta[1,2-c]quinolin-1(2H)-one , 10H-indolizino[1',8':2,3,4]cyclopenta[1,2-c]quinolin-1(2H)-one, 12a-ethenyl-7,8,12a,12b,13,13a-hexahydro- , InChI=1S/C19H20N2O/c1-2-18-8-5-10-21-11-9-19(17(18)21)13-6-3-4-7-15(13)20-16(22)14(19)12-18/h2-8,14,17H,1,9-12H2,(H,20,22) (INChI), BEMFQIDPZLYEBJ-UHFFFAOYSA-N (InChI Key), InChI=1/C19H20N2O/c1-2-18-8-5-10-21-11-9-19(17(18)21)13-6-3-4-7-15(13)20-16(22)14(19)12-18/h2-8,14,17H,1,9-12H2,(H,20,22)/f/h20H (InChI with fixed H layer), O=C1Nc2ccccc2C34CCN5CC=CC(C=C)(CC13)C54 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016538
title: NMR data for 1,4-dihydrodicyclopropa[b,g]naphthalene , dicyclopropa[b,g]naphthalene, 1,4-dihydro- , InChI=1S/C12H8/c1-7-5-8(7)3-12-4-10-6-9(10)2-11(1)12/h1-4H,5-6H2 (INChI), BGTYVEVUUXYOKR-UHFFFAOYSA-N (InChI Key), InChI=1/C12H8/c1-7-5-8(7)3-12-4-10-6-9(10)2-11(1)12/h1-4H,5-6H2 (InChI with fixed H layer), c1c2cc3c(cc2cc4c1C4)C3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018988
title: NMR data for N-[(7E)-1-azabicyclo[4.1.0]hept-7-ylidene]methanamine , methanamine, N-[(7E)-1-azabicyclo[4.1.0]hept-7-ylidene]- , InChI=1S/C7H12N2/c1-8-7-6-4-2-3-5-9(6)7/h6H,2-5H2,1H3/b8-7+ (INChI), KGMYDXFAKXSZFV-BQYQJAHWSA-N (InChI Key), InChI=1/C7H12N2/c1-8-7-6-4-2-3-5-9(6)7/h6H,2-5H2,1H3/b8-7+ (InChI with fixed H layer), N(=C1N2CCCCC12)C (SMILES), C([H])([H])([H])N=C1C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N21 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10019196
title: NMR data for rel-(11bR,11cS)-11b,11c-dimethyl-2,3,8,9,11b,11c-hexahydrodicyclopenta[a,h]pyrene-1,7-dione , dicyclopenta[a,h]pyrene-1,7-dione, 2,3,8,9,11b,11c-hexahydro-11b,11c-dimethyl-, (11bR,11cS)- , InChI=1S/C24H20O2/c1-23-13-3-8-20-16-6-10-22(26)18(16)12-14(24(20,23)2)4-7-19(23)15-5-9-21(25)17(15)11-13/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3/t23-,24+ (INChI), OULQJWPXUZLQAZ-PSWAGMNNSA-N (InChI Key), InChI=1/C24H20O2/c1-23-13-3-8-20-16-6-10-22(26)18(16)12-14(24(20,23)2)4-7-19(23)15-5-9-21(25)17(15)11-13/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3/t23-,24+ (InChI with fixed H layer), O=C1c2cc3ccc4c5c(cc6ccc(c2CC1)C3(C)C64C)C(=O)CC5 (SMILES), C([H])([H])([H])C12C3=C([H])C([H])=C4C5=C(C([H])=C(C([H])=C([H])C1=C6C([H])([H])C([H])([H])C(=O)C6=C3[H])C42C([H])([H])[H])C(=O)C([H])([H])C5([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10022421
title: NMR data for 2-{[2-(ethylamino)ethoxy]carbonyl}cyclohexanecarboxylic acid , 1,2-cyclohexanedicarboxylic acid, mono[2-(ethylamino)ethyl] ester , InChI=1S/C12H21NO4/c1-2-13-7-8-17-12(16)10-6-4-3-5-9(10)11(14)15/h9-10,13H,2-8H2,1H3,(H,14,15) (INChI), HIPRBOWLSXCXQL-UHFFFAOYSA-N (InChI Key), InChI=1/C12H21NO4/c1-2-13-7-8-17-12(16)10-6-4-3-5-9(10)11(14)15/h9-10,13H,2-8H2,1H3,(H,14,15)/f/h14H (InChI with fixed H layer), O=C(O)C1CCCCC1C(=O)OCCNCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10018006
title: NMR data for 8,9-dimethoxy-10b-vinyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline , pyrrolo[2,1-a]isoquinoline, 10b-ethenyl-1,2,3,5,6,10b-hexahydro-8,9-dimethoxy- , InChI=1S/C16H21NO2/c1-4-16-7-5-8-17(16)9-6-12-10-14(18-2)15(19-3)11-13(12)16/h4,10-11H,1,5-9H2,2-3H3 (INChI), WOUPYSOCLWOQBG-UHFFFAOYSA-N (InChI Key), InChI=1/C16H21NO2/c1-4-16-7-5-8-17(16)9-6-12-10-14(18-2)15(19-3)11-13(12)16/h4,10-11H,1,5-9H2,2-3H3 (InChI with fixed H layer), O(c1cc2c(cc1OC)C3(C=C)N(CC2)CCC3)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018853
title: NMR data for 7,7a-dihydro-1-benzofuran-2,6-dione , 2,6-benzofurandione, 7,7a-dihydro- , InChI=1S/C8H6O3/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-3,7H,4H2 (INChI), QIZYUCVTAFYYEU-UHFFFAOYSA-N (InChI Key), InChI=1/C8H6O3/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-3,7H,4H2 (InChI with fixed H layer), O=C1OC2C(C=CC(=O)C2)=C1 (SMILES)