cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10018565
title: NMR data for methyl [1-(2-tert-butoxy-2-oxoethyl)cyclopropyl](chloro)acetate , 1,1-cyclopropanediacetic acid, alpha~1~-chloro-, 1-(1,1-dimethylethyl) 1-methyl ester , InChI=1S/C12H19ClO4/c1-11(2,3)17-8(14)7-12(5-6-12)9(13)10(15)16-4/h9H,5-7H2,1-4H3 (INChI), YENTVBAJTYFIPG-UHFFFAOYSA-N (InChI Key), InChI=1/C12H19ClO4/c1-11(2,3)17-8(14)7-12(5-6-12)9(13)10(15)16-4/h9H,5-7H2,1-4H3 (InChI with fixed H layer), O=C(OC(C)(C)C)CC1(CC1)C(Cl)C(=O)OC (SMILES)
DOI: 10.18716/nmrshiftdb2/10021276
title: NMR data for rel-(6aR,9aR,9bS)-9b-methoxy-4-methyl-3,4,6a,9,9a,9b-hexahydro[1,4]oxazino[2,3-e]indazol-6(2H)-one , 1,4-oxazino[2,3-e]indazol-6(2H)-one, 3,4,6a,9,9a,9b-hexahydro-9b-methoxy-4-methyl-, (6aR,9aS,9bS)- , InChI=1S/C11H15N3O3/c1-14-3-4-17-11(16-2)7-6-12-13-10(7)8(15)5-9(11)14/h5,7,10H,3-4,6H2,1-2H3/t7?,10-,11+/m1/s1 (INChI), JXNJQCLKQSAFBM-RFSDDRETSA-N (InChI Key), InChI=1/C11H15N3O3/c1-14-3-4-17-11(16-2)7-6-12-13-10(7)8(15)5-9(11)14/h5,7,10H,3-4,6H2,1-2H3/t7?,10-,11+/m1/s1 (InChI with fixed H layer), O=C1C=C2N(C)CCOC2(OC)C3CN=NC13 (SMILES), C([H])([H])([H])N1C([H])([H])C([H])([H])OC2(C3([H])C([H])([H])N=NC3([H])C(=O)C([H])=C21)OC([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017653
title: NMR data for yohimban , yohimban , InChI=1S/C19H24N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-8,13-14,18,20H,1-2,5-6,9-12H2 (INChI), JUPDIHMJFPDGMY-UHFFFAOYSA-N (InChI Key), InChI=1/C19H24N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-8,13-14,18,20H,1-2,5-6,9-12H2 (InChI with fixed H layer), c1ccc2c(c1)[nH]c3c2CCN4CC5CCCCC5CC34 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018427
title: NMR data for 1'-acetyl-2'-oxo-1',2'-dihydrospiro[cyclohexane-1,3'-indole]-2-carboxylic acid , spiro[cyclohexane-1,3'-[3H]indole]-2-carboxylic acid, 1'-acetyl-1',2'-dihydro-2'-oxo- , InChI=1S/C16H17NO4/c1-10(18)17-13-8-3-2-6-11(13)16(15(17)21)9-5-4-7-12(16)14(19)20/h2-3,6,8,12H,4-5,7,9H2,1H3,(H,19,20) (INChI), ROMOKQKCEKTBOT-UHFFFAOYSA-N (InChI Key), InChI=1/C16H17NO4/c1-10(18)17-13-8-3-2-6-11(13)16(15(17)21)9-5-4-7-12(16)14(19)20/h2-3,6,8,12H,4-5,7,9H2,1H3,(H,19,20)/f/h19H (InChI with fixed H layer), O=C(O)C1CCCCC21C(=O)N(C(=O)C)c3ccccc32 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017876
title: NMR data for 5-hydroxy-1-(4-hydroxyphenyl)pyrrolidin-2-one , 2-pyrrolidinone, 5-hydroxy-1-(4-hydroxyphenyl)- , InChI=1S/C10H11NO3/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14/h1-4,9,12-13H,5-6H2 (INChI), XFEDBAPBLDLPFC-UHFFFAOYSA-N (InChI Key), InChI=1/C10H11NO3/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14/h1-4,9,12-13H,5-6H2 (InChI with fixed H layer), O=C1N(c2ccc(O)cc2)C(O)CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018579
title: NMR data for 1-butoxy-3-[(1-oxidopyridin-2-yl)thio]propan-2-ol , 2-propanol, 1-butoxy-3-[(1-oxido-2-pyridinyl)thio]- , InChI=1S/C12H19NO3S/c1-2-3-8-16-9-11(14)10-17-12-6-4-5-7-13(12)15/h4-7,11,14H,2-3,8-10H2,1H3 (INChI), HXCBIUQYEUMENC-UHFFFAOYSA-N (InChI Key), InChI=1/C12H19NO3S/c1-2-3-8-16-9-11(14)10-17-12-6-4-5-7-13(12)15/h4-7,11,14H,2-3,8-10H2,1H3 (InChI with fixed H layer), [O-][n+]1ccccc1SCC(O)COCCCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10018918
title: NMR data for 5-methyl-5,6-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phenanthridine , 1,3-benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phenanthridine, 5,6-dihydro-5-methyl- , InChI=1S/C20H15NO4/c1-21-8-12-5-17-18(24-10-23-17)6-14(12)13-3-2-11-4-16-19(25-9-22-16)7-15(11)20(13)21/h2-7H,8-10H2,1H3 (INChI), GBHVLPBOPPJAHB-UHFFFAOYSA-N (InChI Key), InChI=1/C20H15NO4/c1-21-8-12-5-17-18(24-10-23-17)6-14(12)13-3-2-11-4-16-19(25-9-22-16)7-15(11)20(13)21/h2-7H,8-10H2,1H3 (InChI with fixed H layer), O1c2cc3ccc4-c5cc6OCOc6cc5CN(c4c3cc2OC1)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018938
title: NMR data for 7-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline , 3H-pyrido[3,4-b]indole, 4,9-dihydro-7-methoxy-1-methyl- , InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 (INChI), RERZNCLIYCABFS-UHFFFAOYSA-N (InChI Key), InChI=1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 (InChI with fixed H layer), N1=C(c2[nH]c3cc(OC)ccc3c2CC1)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018477
title: NMR data for abieta-8,11,13-trien-19-yl beta-glucopyranoside , beta-D-glucopyranoside, [1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl]methyl , InChI=1S/C26H40O6/c1-15(2)16-6-8-18-17(12-16)7-9-20-25(3,10-5-11-26(18,20)4)14-31-24-23(30)22(29)21(28)19(13-27)32-24/h6,8,12,15,19-24,27-30H,5,7,9-11,13-14H2,1-4H3/t19-,20?,21-,22+,23-,24-,25?,26?/m1/s1 (INChI), LYJWHLCGZOGVTP-UBVFHUACSA-N (InChI Key), InChI=1/C26H40O6/c1-15(2)16-6-8-18-17(12-16)7-9-20-25(3,10-5-11-26(18,20)4)14-31-24-23(30)22(29)21(28)19(13-27)32-24/h6,8,12,15,19-24,27-30H,5,7,9-11,13-14H2,1-4H3/t19-,20?,21-,22+,23-,24-,25?,26?/m1/s1 (InChI with fixed H layer), OCC1OC(OCC2(C)CCCC3(c4ccc(cc4CCC32)C(C)C)C)C(O)C(O)C1O (SMILES), C([H])([H])([H])C([H])(C([H])([H])[H])C1=C([H])C([H])=C2C(=C1[H])C([H])([H])C([H])([H])C3([H])C(C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C23C([H])([H])[H])C([H])([H])OC4([H])C([H])(C([H])(C([H])(C([H])(C([H])([H])O[H])O4)O[H])O[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018830
title: NMR data for N-[(1E)-1-(4-chlorophenyl)-3-phenylprop-2-yn-1-ylidene]ethanamine , ethanamine, N-[(1E)-1-(4-chlorophenyl)-3-phenyl-2-propynylidene]- , InChI=1S/C17H14ClN/c1-2-19-17(15-9-11-16(18)12-10-15)13-8-14-6-4-3-5-7-14/h3-7,9-12H,2H2,1H3/b19-17- (INChI), JRYJVYWCIBBFHM-ZPHPHTNESA-N (InChI Key), InChI=1/C17H14ClN/c1-2-19-17(15-9-11-16(18)12-10-15)13-8-14-6-4-3-5-7-14/h3-7,9-12H,2H2,1H3/b19-17- (InChI with fixed H layer), Clc1ccc(cc1)C(C#Cc2ccccc2)=NCC (SMILES), C([H])([H])([H])C([H])([H])N=C(C#CC1=C([H])C([H])=C([H])C([H])=C1[H])C2=C([H])C([H])=C(C([H])=C2[H])Cl (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10019185
title: NMR data for methyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate , bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid, methyl ester , InChI=1S/C9H10O2/c1-11-9(10)8-5-6-2-3-7(8)4-6/h2-3,5-7H,4H2,1H3 (INChI), ABYXLSPPPNXLTQ-UHFFFAOYSA-N (InChI Key), InChI=1/C9H10O2/c1-11-9(10)8-5-6-2-3-7(8)4-6/h2-3,5-7H,4H2,1H3 (InChI with fixed H layer), O=C(OC)C1=CC2C=CC1C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016301
title: NMR data for pregn-4-ene-3,20-dione , pregn-4-ene-3,20-dione , InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3 (INChI), RJKFOVLPORLFTN-UHFFFAOYSA-N (InChI Key), InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3 (InChI with fixed H layer), O=C1C=C2CCC3C(CCC4(C)C(C(=O)C)CCC34)C2(C)CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022379
title: NMR data for 2-[(2-ethylhexyl)oxy]-4-methylbenzamide , benzamide, 2-[(2-ethylhexyl)oxy]-4-methyl- , InChI=1S/C16H25NO2/c1-4-6-7-13(5-2)11-19-15-10-12(3)8-9-14(15)16(17)18/h8-10,13H,4-7,11H2,1-3H3,(H2,17,18) (INChI), HDJIPIPLMSGNJT-UHFFFAOYSA-N (InChI Key), InChI=1/C16H25NO2/c1-4-6-7-13(5-2)11-19-15-10-12(3)8-9-14(15)16(17)18/h8-10,13H,4-7,11H2,1-3H3,(H2,17,18)/f/h17H2 (InChI with fixed H layer), O=C(N)c1ccc(cc1OCC(CC)CCCC)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016363
title: NMR data for 2,3-dimethylpentane , pentane, 2,3-dimethyl- , InChI=1S/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3 (INChI), WGECXQBGLLYSFP-UHFFFAOYSA-N (InChI Key), InChI=1/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3 (InChI with fixed H layer), CCC(C)C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022383
title: NMR data for 1-phenylpropan-1-ol , benzenemethanol, alpha-ethyl- , InChI=1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3 (INChI), DYUQAZSOFZSPHD-UHFFFAOYSA-N (InChI Key), InChI=1/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3 (InChI with fixed H layer), OC(c1ccccc1)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10018184
title: NMR data for 7,7'-(2,4-dimethylcyclobutane-1,3-diyl)bis(3-hydroxy-2-methyl-2,3-dihydro-4H,5H-pyrano[4,3-b]pyran-4,5-dione) , 4H,5H-pyrano[4,3-b]pyran-4,5-dione, 7,7'-(2,4-dimethyl-1,3-cyclobutanediyl)bis[2,3-dihydro-3-hydroxy-2-methyl- , InChI=1S/C24H24O10/c1-7-15(11-5-13-17(23(29)33-11)21(27)19(25)9(3)31-13)8(2)16(7)12-6-14-18(24(30)34-12)22(28)20(26)10(4)32-14/h5-10,15-16,19-20,25-26H,1-4H3 (INChI), IPYJWIYWCDSWTJ-UHFFFAOYSA-N (InChI Key), InChI=1/C24H24O10/c1-7-15(11-5-13-17(23(29)33-11)21(27)19(25)9(3)31-13)8(2)16(7)12-6-14-18(24(30)34-12)22(28)20(26)10(4)32-14/h5-10,15-16,19-20,25-26H,1-4H3 (InChI with fixed H layer), O=C1OC(=CC=2OC(C)C(O)C(=O)C12)C3C(C)C(C=4OC(=O)C=5C(=O)C(O)C(OC5C4)C)C3C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016650
title: NMR data for hex-3-yne-2,5-diol , 3-hexyne-2,5-diol , InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h5-8H,1-2H3 (INChI), KDOWHHULNTXTNS-UHFFFAOYSA-N (InChI Key), InChI=1/C6H10O2/c1-5(7)3-4-6(2)8/h5-8H,1-2H3 (InChI with fixed H layer), OC(C#CC(O)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10021979
title: NMR data for 5-methyl-5-phenylimidazolidine-2,4-dione , 2,4-imidazolidinedione, 5-methyl-5-phenyl- , InChI=1S/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14) (INChI), JNGWGQUYLVSFND-UHFFFAOYSA-N (InChI Key), InChI=1/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14)/f/h11-12H (InChI with fixed H layer), O=C1NC(=O)C(N1)(c2ccccc2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019036
title: NMR data for rel-[(3R,3aR,5aS,6S,9aR,9bS)-3a,6,9a-trimethyldodecahydrospiro[cyclopenta[a]naphthalene-3,2'-oxiran]-6-yl]methanol , spiro[3H-benz[e]indene-3,2'-oxirane]-6-methanol, dodecahydro-3a,6,9a-trimethyl-, (3S,3aS,5aR,6R,9aS,9bR)- , InChI=1S/C18H30O2/c1-15(11-19)7-4-8-16(2)13(15)5-9-17(3)14(16)6-10-18(17)12-20-18/h13-14,19H,4-12H2,1-3H3/t13-,14+,15-,16-,17-,18+/m0/s1 (INChI), QBXGDQDGIBOIGX-ONTMVUMWSA-N (InChI Key), InChI=1/C18H30O2/c1-15(11-19)7-4-8-16(2)13(15)5-9-17(3)14(16)6-10-18(17)12-20-18/h13-14,19H,4-12H2,1-3H3/t13-,14+,15-,16-,17-,18+/m0/s1 (InChI with fixed H layer), OCC1(C)CCCC2(C)C1CCC3(C)C2CCC43OC4 (SMILES), C([H])([H])([H])C1(C([H])([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C3(C([H])([H])[H])C2([H])C([H])([H])C([H])([H])C43C([H])([H])O4)C([H])([H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018439
title: NMR data for 2-(tetrahydro-2H-pyran-2-ylmethoxy)succinic acid , butanedioic acid, 2-[(tetrahydro-2H-pyran-2-yl)methoxy]- , InChI=1S/C10H16O6/c11-9(12)5-8(10(13)14)16-6-7-3-1-2-4-15-7/h7-8H,1-6H2,(H,11,12)(H,13,14) (INChI), KRANRHKUEQRJPI-UHFFFAOYSA-N (InChI Key), InChI=1/C10H16O6/c11-9(12)5-8(10(13)14)16-6-7-3-1-2-4-15-7/h7-8H,1-6H2,(H,11,12)(H,13,14)/f/h11,13H (InChI with fixed H layer), O=C(O)CC(OCC1OCCCC1)C(=O)O (SMILES)
DOI: 10.18716/nmrshiftdb2/10017624
title: NMR data for 9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl acetate , 6H-benzofuro[3,2-c][1]benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-, acetate , InChI=1S/C18H16O5/c1-10(19)22-12-4-6-14-16(8-12)21-9-15-13-5-3-11(20-2)7-17(13)23-18(14)15/h3-8,15,18H,9H2,1-2H3 (INChI), YZWXTJOBCWPTTJ-UHFFFAOYSA-N (InChI Key), InChI=1/C18H16O5/c1-10(19)22-12-4-6-14-16(8-12)21-9-15-13-5-3-11(20-2)7-17(13)23-18(14)15/h3-8,15,18H,9H2,1-2H3 (InChI with fixed H layer), O=C(Oc1ccc2c(OCC3c4ccc(OC)cc4OC23)c1)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018480
title: NMR data for 3-(3,5-dimethoxyphenyl)-5,7-dimethoxy-2-benzofuran-1(3H)-one , 1(3H)-isobenzofuranone, 3-(3,5-dimethoxyphenyl)-5,7-dimethoxy- , InChI=1S/C18H18O6/c1-20-11-5-10(6-12(7-11)21-2)17-14-8-13(22-3)9-15(23-4)16(14)18(19)24-17/h5-9,17H,1-4H3 (INChI), UOULOLAJIRVNSC-UHFFFAOYSA-N (InChI Key), InChI=1/C18H18O6/c1-20-11-5-10(6-12(7-11)21-2)17-14-8-13(22-3)9-15(23-4)16(14)18(19)24-17/h5-9,17H,1-4H3 (InChI with fixed H layer), O=C1OC(c2cc(OC)cc(OC)c2)c3cc(OC)cc(OC)c13 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021956
title: NMR data for 2-methyl-1-[2,4,6-tris-O-(2,2-dimethylpropanoyl)hexopyranosyl]-2,3-dihydropyridin-4(1H)-one , 4(1H)-pyridinone, 2,3-dihydro-2-methyl-1-[2,4,6-tris-O-(2,2-dimethyl-1-oxopropyl)hexopyranosyl]- , InChI=1S/C27H43NO9/c1-15-13-16(29)11-12-28(15)21-20(37-24(33)27(8,9)10)18(30)19(36-23(32)26(5,6)7)17(35-21)14-34-22(31)25(2,3)4/h11-12,15,17-21,30H,13-14H2,1-10H3 (INChI), DRNHSGRVJIJVDR-UHFFFAOYSA-N (InChI Key), InChI=1/C27H43NO9/c1-15-13-16(29)11-12-28(15)21-20(37-24(33)27(8,9)10)18(30)19(36-23(32)26(5,6)7)17(35-21)14-34-22(31)25(2,3)4/h11-12,15,17-21,30H,13-14H2,1-10H3 (InChI with fixed H layer), O=C(OCC1OC(N2C=CC(=O)CC2C)C(OC(=O)C(C)(C)C)C(O)C1OC(=O)C(C)(C)C)C(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018467
title: NMR data for [1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl 3-hydroxy-2,4-dimethyl-5-oxotetrahydrofuran-3-carboxylate (non-preferred name) , 2-butenoic acid, 2-methyl-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (2Z)- , InChI=1S/C17H23NO7/c1-9-15(20)24-10(2)17(9,22)16(21)23-8-12-4-6-18-7-5-13(14(12)18)25-11(3)19/h4,9-10,13-14,22H,5-8H2,1-3H3 (INChI), MLBALSMBMWNBCE-UHFFFAOYSA-N (InChI Key), InChI=1/C17H23NO7/c1-9-15(20)24-10(2)17(9,22)16(21)23-8-12-4-6-18-7-5-13(14(12)18)25-11(3)19/h4,9-10,13-14,22H,5-8H2,1-3H3 (InChI with fixed H layer), O=C(OC1CCN2CC=C(COC(=O)C3(O)C(OC(=O)C3C)C)C21)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017651
title: NMR data for 2'-ethyl-1-methoxy-2',3',3a',4',8',8a'-hexahydro-1'H,6'H-spiro[indole-3,7'-[3,6]methanooxepino[4,3-b]pyrrol]-2(1H)-one , InChI=1S/C19H24N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,14-15,17,20H,3,8-10H2,1-2H3 (INChI), LDBVYQSHIPCQPT-UHFFFAOYSA-N (InChI Key), InChI=1/C19H24N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,14-15,17,20H,3,8-10H2,1-2H3 (InChI with fixed H layer), O=C1N(OC)c2ccccc2C13CC4NC(CC)C5CC3OCC45 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018412
title: NMR data for 3-(3,4-dimethoxyphenyl)-2-{4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}propan-1-ol , 5-benzofuranpropanol, 2-[4-[2-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)ethyl]-3-methoxyphenyl]-2,3-dihydro-3-(hydroxymethyl)-7-methoxy- , InChI=1S/C31H38O8/c1-35-26-10-7-20(14-28(26)37-3)12-22(17-33)23-9-8-21(16-27(23)36-2)30-25(18-34)24-13-19(6-5-11-32)15-29(38-4)31(24)39-30/h7-10,13-16,22,25,30,32-34H,5-6,11-12,17-18H2,1-4H3 (INChI), IDERMNZZTNBKSC-UHFFFAOYSA-N (InChI Key), InChI=1/C31H38O8/c1-35-26-10-7-20(14-28(26)37-3)12-22(17-33)23-9-8-21(16-27(23)36-2)30-25(18-34)24-13-19(6-5-11-32)15-29(38-4)31(24)39-30/h7-10,13-16,22,25,30,32-34H,5-6,11-12,17-18H2,1-4H3 (InChI with fixed H layer), OCCCc1cc(OC)c2OC(c3ccc(c(OC)c3)C(CO)Cc4ccc(OC)c(OC)c4)C(c2c1)CO (SMILES)
DOI: 10.18716/nmrshiftdb2/10017102
title: NMR data for cyclohexane-1,2-dicarboxylic acid , 1,2-cyclohexanedicarboxylic acid , InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12) (INChI), QSAWQNUELGIYBC-UHFFFAOYSA-N (InChI Key), InChI=1/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/f/h9,11H (InChI with fixed H layer), O=C(O)C1CCCCC1C(=O)O (SMILES)
DOI: 10.18716/nmrshiftdb2/10018531
title: NMR data for (3Z)-2,6-diamino-4-fluorohept-3-enedioic acid , 3-heptenedioic acid, 2,6-diamino-4-fluoro-, (3Z)- , InChI=1S/C7H11FN2O4/c8-3(1-4(9)6(11)12)2-5(10)7(13)14/h1,4-5H,2,9-10H2,(H,11,12)(H,13,14)/b3-1- (INChI), LWDWXKVNDAQHCN-IWQZZHSRSA-N (InChI Key), InChI=1/C7H11FN2O4/c8-3(1-4(9)6(11)12)2-5(10)7(13)14/h1,4-5H,2,9-10H2,(H,11,12)(H,13,14)/b3-1-/f/h11,13H (InChI with fixed H layer), O=C(O)C(N)C=C(F)CC(N)C(=O)O (SMILES), C([H])(=C(C([H])([H])C([H])(C(=O)O[H])N([H])[H])F)C([H])(C(=O)O[H])N([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018318
title: NMR data for 6-iodo-2,3,3a,3b,4,7,7a,8a-octahydrofuro[2,3-b][1]benzofuran , furo[2,3-b]benzofuran, 2,3,3a,3b,4,7,7a,8a-octahydro-6-iodo- , InChI=1S/C10H13IO2/c11-6-1-2-7-8-3-4-12-10(8)13-9(7)5-6/h1,7-10H,2-5H2 (INChI), UPBIIARCXMXYRA-UHFFFAOYSA-N (InChI Key), InChI=1/C10H13IO2/c11-6-1-2-7-8-3-4-12-10(8)13-9(7)5-6/h1,7-10H,2-5H2 (InChI with fixed H layer), IC1=CCC2C(OC3OCCC32)C1 (SMILES)
DOI: 10.25625/0jcxyo/bf03xe
title: cnn3_weights.tar.gz
DOI: 10.25625/0jcxyo/luovy7
title: divisive_3x3_surround_net_weights.tar.gz
DOI: 10.18716/nmrshiftdb2/10019408
title: NMR data for 8-(1,5-dihydroxy-1-isopropyl-3a-methyloctahydro-1H-inden-5-yl)-1,3-dihydroxy-4,4,7a,10b-tetramethyldodecahydro-2H-indeno[5,4-b]oxepin-2-one (non-preferred name) , 1,7-dioxaspiro[5.5]undecan-4-ol, 5-iodo-2-methyl-, acetate, (2R,4S,5R,6S)- , InChI=1S/C30H50O6/c1-17(2)30(35)15-14-26(5)16-29(34,13-10-18(26)30)20-9-8-19-27(20,6)12-11-21-28(19,7)24(33)22(31)23(32)25(3,4)36-21/h17-21,23-24,32-35H,8-16H2,1-7H3 (INChI), JQBHYIOSXAWFIN-UHFFFAOYSA-N (InChI Key), InChI=1/C30H50O6/c1-17(2)30(35)15-14-26(5)16-29(34,13-10-18(26)30)20-9-8-19-27(20,6)12-11-21-28(19,7)24(33)22(31)23(32)25(3,4)36-21/h17-21,23-24,32-35H,8-16H2,1-7H3 (InChI with fixed H layer), O=C1C(O)C(OC2CCC3(C)C(CCC3C2(C)C1O)C4(O)CCC5C(O)(CCC5(C)C4)C(C)C)(C)C (SMILES)
DOI: 10.25625/0jcxyo/3fe5tw
title: divisive_5x5_surround_net_weights.tar.gz
DOI: 10.25625/0jcxyo/ctqrhi
title: divisive_7x7_surround_net_weights.tar.gz
DOI: 10.18716/nmrshiftdb2/10016396
title: NMR data for bicyclo[4.1.0]heptane , bicyclo[4.1.0]heptane , InChI=1S/C7H12/c1-2-4-7-5-6(7)3-1/h6-7H,1-5H2 (INChI), WPHGSKGZRAQSGP-UHFFFAOYSA-N (InChI Key), InChI=1/C7H12/c1-2-4-7-5-6(7)3-1/h6-7H,1-5H2 (InChI with fixed H layer), C1CCC2CC2C1 (SMILES)
DOI: 10.25625/0jcxyo/zonthv
title: divisive_net_weights.tar.gz
DOI: 10.18716/nmrshiftdb2/10023081
title: NMR data for methyl 6-methyl-1-oxoindane-2-carboxylate , 1H-indene-2-carboxylic acid, 2,3-dihydro-6-methyl-1-oxo-, methyl ester , InChI=1S/C12H12O3/c1-7-3-4-8-6-10(12(14)15-2)11(13)9(8)5-7/h3-5,10H,6H2,1-2H3 (INChI), JSODNIIBTFVQMN-UHFFFAOYSA-N (InChI Key), InChI=1/C12H12O3/c1-7-3-4-8-6-10(12(14)15-2)11(13)9(8)5-7/h3-5,10H,6H2,1-2H3 (InChI with fixed H layer), O=C(OC)C1C(=O)c2cc(ccc2C1)C (SMILES)
DOI: 10.25625/0jcxyo/j52lef
title: nonspecific_divisive_net_weights.tar.gz
DOI: 10.25625/0jcxyo/s6qdoj
title: subunit_net_weights.tar.gz
DOI: 10.18716/nmrshiftdb2/10019328
title: NMR data for methyl (3alpha,16alpha)-17,18-didehydroeburnamenine-14-carboxylate , eburnamenine-14-carboxylic acid, 17,18-didehydro-, methyl ester, (3alpha,16alpha)- , InChI=1S/C21H22N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-8,10,13,19H,3,9,11-12H2,1-2H3/t19-,21+/m1/s1 (INChI), ZOOBFVQMUFLESF-CTNGQTDRSA-N (InChI Key), InChI=1/C21H22N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-8,10,13,19H,3,9,11-12H2,1-2H3/t19-,21+/m1/s1 (InChI with fixed H layer), O=C(OC)C1=CC2(C=CCN3CCc4c5ccccc5n1c4C32)CC (SMILES), C([H])([H])([H])C([H])([H])C12C([H])=C([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])C(=O)OC([H])([H])[H] (chiral SMILES)
DOI: 10.25625/0jcxyo/wvgxy9
title: divisive_5x5_surround_net_weights.tar.gz
DOI: 10.18716/nmrshiftdb2/10017743
title: NMR data for sodium 3-[(acetyloxy)methyl]-7-[(5-amino-5-carboxypentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate , 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[(5-amino-5-carboxy-1-oxopentyl)amino]-8-oxo-, monosodium salt , InChI=1S/C16H21N3O8S.Na/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24;/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26);/q;+1/p-1 (INChI), HZWLVUKHUSRPCG-UHFFFAOYSA-M (InChI Key), InChI=1/C16H21N3O8S.Na/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24;/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26);/q;+1/p-1/fC16H20N3O8S.Na/h18,23H;/q-1;m (InChI with fixed H layer), [Na+].O=C([O-])C1=C(COC(=O)C)CSC2N1C(=O)C2NC(=O)CCCC(N)C(=O)O (SMILES), C([H])([H])([H])C(=O)OC([H])([H])C1=C(C(=O)[O-])N2C(=O)C([H])(C2([H])SC1([H])[H])N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])(C(=O)O[H])N([H])[H].[Na+] (chiral SMILES)
DOI: 10.25625/0jcxyo/bqfsj2
title: divisive_7x7_surround_net_weights.tar.gz
DOI: 10.25625/0jcxyo/lc9inp
title: nonspecific_divisive_net_weights.tar.gz
DOI: 10.5281/zenodo.4646918
title: Modelling datasets supporting CCG report "Coal phase out and renewable electricity expansion under Paris targets"

description: Modelling to inform on the implications of a coal phase-out in the power generation sector under international climate targets. It includes results from two modelling approaches: (1) exploration of global transition towards a low carbon generation system using a set of Integrated Assessment Models (IAMs), namely TIAM-UCL, TIAM-Grantham, MUSE and GLUCOSE; and (2) regional analysis of coal phase-out and the potential for the development of a regionally-interconnected grid between India and the Gulf region by two global models, OSeMOSYS Global and PLEXOS-World.
DOI: 10.18716/nmrshiftdb2/10023660
title: NMR data for 1-(1H-1,2,3-benzotriazol-1-yl)ethanol , 1H-1,2,3-benzotriazole-1-methanol, alpha-methyl- , InChI=1S/C8H9N3O/c1-6(12)11-8-5-3-2-4-7(8)9-10-11/h2-6,12H,1H3 (INChI), HRHJFQXIROSQRB-UHFFFAOYSA-N (InChI Key), InChI=1/C8H9N3O/c1-6(12)11-8-5-3-2-4-7(8)9-10-11/h2-6,12H,1H3 (InChI with fixed H layer), OC(n1nnc2ccccc21)C (SMILES)
DOI: 10.25625/0jcxyo
title: Replication Data for: Learning Divisive Normalization in Primary Visual Cortex

description: Model weights / tensorflow checkpoints for Max F. Burg et al. (2021): Learning Divisive Normalization in Primary Visual Cortex
DOI: 10.5281/zenodo.4646917
title: Modelling datasets supporting CCG report "Coal phase out and renewable electricity expansion under Paris targets"

description: Modelling to inform on the implications of a coal phase-out in the power generation sector under international climate targets. It includes results from two modelling approaches: (1) exploration of global transition towards a low carbon generation system using a set of Integrated Assessment Models (IAMs), namely TIAM-UCL, TIAM-Grantham, MUSE and GLUCOSE; and (2) regional analysis of coal phase-out and the potential for the development of a regionally-interconnected grid between India and the Gulf region by two global models, OSeMOSYS Global and PLEXOS-World.
DOI: 10.18716/nmrshiftdb2/10018451
title: NMR data for 1,3,4,4a,12a-pentahydro-2H-1,4-methanoisoindolo[2,1-a][3,1]benzoxazine-5,11(6aH)-dione , 1,4-methano-2H-isoindolo[2,1-a][3,1]benzoxazine-5,11(6aH)-dione, 1,3,4,4a,12a-pentahydro- , InChI=1S/C16H15NO3/c18-14-10-3-1-2-4-11(10)15-17(14)13-9-6-5-8(7-9)12(13)16(19)20-15/h1-4,8-9,12-13,15H,5-7H2 (INChI), ZABNSYLERNHBAW-UHFFFAOYSA-N (InChI Key), InChI=1/C16H15NO3/c18-14-10-3-1-2-4-11(10)15-17(14)13-9-6-5-8(7-9)12(13)16(19)20-15/h1-4,8-9,12-13,15H,5-7H2 (InChI with fixed H layer), O=C1OC2c3ccccc3C(=O)N2C4C1C5CCC4C5 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018690
title: NMR data for N,N'-diisopropyl-1,3-diphenylpropane-1,3-diamine , 1,3-propanediamine, N,N'-bis(1-methylethyl)-1,3-diphenyl- , InChI=1S/C21H30N2/c1-16(2)22-20(18-11-7-5-8-12-18)15-21(23-17(3)4)19-13-9-6-10-14-19/h5-14,16-17,20-23H,15H2,1-4H3 (INChI), HEZOBBQRTSMPKW-UHFFFAOYSA-N (InChI Key), InChI=1/C21H30N2/c1-16(2)22-20(18-11-7-5-8-12-18)15-21(23-17(3)4)19-13-9-6-10-14-19/h5-14,16-17,20-23H,15H2,1-4H3 (InChI with fixed H layer), c1ccc(cc1)C(NC(C)C)CC(NC(C)C)c2ccccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017955
title: NMR data for N-{[1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-ylcarbonyl)pyrrolidin-2-yl]methyl}aniline , 2-oxa-3-azabicyclo[2.2.2]oct-5-ene, 3-[[2-[(phenylamino)methyl]-1-pyrrolidinyl]carbonyl]- , InChI=1S/C18H23N3O2/c22-18(21-15-8-10-17(23-21)11-9-15)20-12-4-7-16(20)13-19-14-5-2-1-3-6-14/h1-3,5-6,8,10,15-17,19H,4,7,9,11-13H2 (INChI), PRCLLTBPXZRVKA-UHFFFAOYSA-N (InChI Key), InChI=1/C18H23N3O2/c22-18(21-15-8-10-17(23-21)11-9-15)20-12-4-7-16(20)13-19-14-5-2-1-3-6-14/h1-3,5-6,8,10,15-17,19H,4,7,9,11-13H2 (InChI with fixed H layer), O=C(N1OC2C=CC1CC2)N3CCCC3CNc4ccccc4 (SMILES)