cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10016128
title: NMR data for octahydroindolizine , indolizine, octahydro- , InChI=1S/C8H15N/c1-2-6-9-7-3-5-8(9)4-1/h8H,1-7H2 (INChI), HAJKHJOABGFIGP-UHFFFAOYSA-N (InChI Key), InChI=1/C8H15N/c1-2-6-9-7-3-5-8(9)4-1/h8H,1-7H2 (InChI with fixed H layer), N12CCCCC1CCC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016149
title: NMR data for 1,3,5,7-tetraazatricyclo[3.3.1.1~3,7~]decane , 1,3,5,7-tetraazatricyclo[3.3.1.1~3,7~]decane , InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2 (INChI), VKYKSIONXSXAKP-UHFFFAOYSA-N (InChI Key), InChI=1/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2 (InChI with fixed H layer), N12CN3CN(C1)CN(C2)C3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021881
title: NMR data for 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acrylate , 2-propenoic acid, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester , InChI=1S/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3 (INChI), PSGCQDPCAWOCSH-UHFFFAOYSA-N (InChI Key), InChI=1/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3 (InChI with fixed H layer), O=C(OC1CC2CCC1(C)C2(C)C)C=C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018159
title: NMR data for 6-{[2-(dimethylamino)ethyl]thio}-1,2-dihydrobenzo[c]cyclohepta[ij]-2,7-naphthyridine-4,11-diol , benzo[c]cyclohepta[ij][2,7]naphthyridine-4,11-diol, 6-[[2-(dimethylamino)ethyl]thio]-1,2-dihydro- , InChI=1S/C20H21N3O2S/c1-23(2)7-8-26-13-10-17-19-14(5-6-21-20(19)18(25)11-13)15-9-12(24)3-4-16(15)22-17/h3-4,9-11,24-25H,5-8H2,1-2H3 (INChI), RIWPEDWXGKLNDP-UHFFFAOYSA-N (InChI Key), InChI=1/C20H21N3O2S/c1-23(2)7-8-26-13-10-17-19-14(5-6-21-20(19)18(25)11-13)15-9-12(24)3-4-16(15)22-17/h3-4,9-11,24-25H,5-8H2,1-2H3 (InChI with fixed H layer), Oc1ccc2nc3C=C(SCCN(C)C)C=C(O)C4=NCCc(c2c1)c34 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021889
title: NMR data for methyl 2-(chloromethyl)-1,3-dioxolane-4-carboxylate , 1,3-dioxolane-4-carboxylic acid, 2-(chloromethyl)-, methyl ester , InChI=1S/C6H9ClO4/c1-9-6(8)4-3-10-5(2-7)11-4/h4-5H,2-3H2,1H3 (INChI), PLKHXSAKZBSXJZ-UHFFFAOYSA-N (InChI Key), InChI=1/C6H9ClO4/c1-9-6(8)4-3-10-5(2-7)11-4/h4-5H,2-3H2,1H3 (InChI with fixed H layer), O=C(OC)C1OC(OC1)CCl (SMILES)
DOI: 10.18716/nmrshiftdb2/10019197
title: NMR data for 4,4'-(10b,10c-dimethyl-10b,10c-dihydropyrene-2,7-diyl)bis(2-methylbut-3-yn-2-ol) , 3-butyn-2-ol, 4,4'-(10b,10c-dihydro-10b,10c-dimethyl-2,7-pyrenediyl)bis[2-methyl- , InChI=1S/C28H28O2/c1-25(2,29)13-11-19-15-21-7-9-23-17-20(12-14-26(3,4)30)18-24-10-8-22(16-19)27(21,5)28(23,24)6/h7-10,15-18,29-30H,1-6H3/t27-,28- (INChI), YLBJVKWAMRPCGU-QVYRIUEQSA-N (InChI Key), InChI=1/C28H28O2/c1-25(2,29)13-11-19-15-21-7-9-23-17-20(12-14-26(3,4)30)18-24-10-8-22(16-19)27(21,5)28(23,24)6/h7-10,15-18,29-30H,1-6H3/t27-,28- (InChI with fixed H layer), OC(C#Cc1cc2ccc3cc(C#CC(O)(C)C)cc4ccc(c1)C2(C)C34C)(C)C (SMILES), C([H])([H])([H])C(C([H])([H])[H])(C#CC1=C([H])C2=C([H])C([H])=C3C([H])=C(C#CC(C([H])([H])[H])(C([H])([H])[H])O[H])C([H])=C4C([H])=C([H])C(=C1[H])C2(C([H])([H])[H])C34C([H])([H])[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018580
title: NMR data for 1-butoxy-3-(pyridin-2-ylamino)propan-2-ol , 2-propanol, 1-butoxy-3-(2-pyridinylamino)- , InChI=1S/C12H20N2O2/c1-2-3-8-16-10-11(15)9-14-12-6-4-5-7-13-12/h4-7,11,15H,2-3,8-10H2,1H3,(H,13,14) (INChI), DVHYNGNJFKVMDA-UHFFFAOYSA-N (InChI Key), InChI=1/C12H20N2O2/c1-2-3-8-16-10-11(15)9-14-12-6-4-5-7-13-12/h4-7,11,15H,2-3,8-10H2,1H3,(H,13,14)/f/h14H (InChI with fixed H layer), OC(COCCCC)CNc1ncccc1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018146
title: NMR data for 8-bromodifuro[2,3-b:2',3'-d]pyridine , difuro[2,3-b:2',3'-d]pyridine, 8-bromo- , InChI=1S/C9H4BrNO2/c10-6-4-13-9-7(6)8-5(3-11-9)1-2-12-8/h1-4H (INChI), AIXZCVRKADUOOX-UHFFFAOYSA-N (InChI Key), InChI=1/C9H4BrNO2/c10-6-4-13-9-7(6)8-5(3-11-9)1-2-12-8/h1-4H (InChI with fixed H layer), Brc1coc2ncc3ccoc3c21 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022710
title: NMR data for methyl 4,6-O-benzylidene-2,3-bis-O-[(4-methylphenyl)sulfonyl]hexopyranoside , hexopyranoside, methyl 4,6-O-(phenylmethylene)-, bis(4-methylbenzenesulfonate) , InChI=1S/C28H30O10S2/c1-18-9-13-21(14-10-18)39(29,30)37-25-24-23(17-34-27(36-24)20-7-5-4-6-8-20)35-28(33-3)26(25)38-40(31,32)22-15-11-19(2)12-16-22/h4-16,23-28H,17H2,1-3H3 (INChI), MPNMHFPNHIKNOA-UHFFFAOYSA-N (InChI Key), InChI=1/C28H30O10S2/c1-18-9-13-21(14-10-18)39(29,30)37-25-24-23(17-34-27(36-24)20-7-5-4-6-8-20)35-28(33-3)26(25)38-40(31,32)22-15-11-19(2)12-16-22/h4-16,23-28H,17H2,1-3H3 (InChI with fixed H layer), O=S(=O)(OC1C(OC)OC2COC(OC2C1OS(=O)(=O)c3ccc(cc3)C)c4ccccc4)c5ccc(cc5)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017693
title: NMR data for cinchonan-6',9-diol , cinchonan-6',9-diol , InChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2 (INChI), VJFMSYZSFUWQPZ-UHFFFAOYSA-N (InChI Key), InChI=1/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2 (InChI with fixed H layer), Oc1ccc2nccc(c2c1)C(O)C3N4CCC(C3)C(C=C)C4 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016112
title: NMR data for 1,3-dithiane 1-oxide , 1,3-dithiane, 1-oxide , InChI=1S/C4H8OS2/c5-7-3-1-2-6-4-7/h1-4H2 (INChI), ONTCBWKSXDATLL-UHFFFAOYSA-N (InChI Key), InChI=1/C4H8OS2/c5-7-3-1-2-6-4-7/h1-4H2 (InChI with fixed H layer), O=S1CSCCC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023785
title: NMR data for ethyl 2-chloro-3-phenyl-2H-azirene-2-carboxylate , 2H-azirine-2-carboxylic acid, 2-chloro-3-phenyl-, ethyl ester , InChI=1S/C11H10ClNO2/c1-2-15-10(14)11(12)9(13-11)8-6-4-3-5-7-8/h3-7H,2H2,1H3 (INChI), CIUDDRKLPOJFBS-UHFFFAOYSA-N (InChI Key), InChI=1/C11H10ClNO2/c1-2-15-10(14)11(12)9(13-11)8-6-4-3-5-7-8/h3-7H,2H2,1H3 (InChI with fixed H layer), O=C(OCC)C1(Cl)N=C1c2ccccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017679
title: NMR data for 4-hydroxy-3,7-dimethoxy-17-methyl-7,8-didehydromorphinan-6-one , morphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl- , InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3 (INChI), INYYVPJSBIVGPH-UHFFFAOYSA-N (InChI Key), InChI=1/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3 (InChI with fixed H layer), O=C1C(OC)=CC2C3N(C)CCC2(c4c(O)c(OC)ccc4C3)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018632
title: NMR data for 7-oxopodocarpa-8,11,13-triene-12,13-diyl diacetate , 9(1H)-phenanthrenone, 6,7-bis(acetyloxy)-2,3,4,4a,10,10a-hexahydro-1,1,4a-trimethyl- , InChI=1S/C21H26O5/c1-12(22)25-17-9-14-15(10-18(17)26-13(2)23)21(5)8-6-7-20(3,4)19(21)11-16(14)24/h9-10,19H,6-8,11H2,1-5H3 (INChI), PJKZJZAEEPUFDS-UHFFFAOYSA-N (InChI Key), InChI=1/C21H26O5/c1-12(22)25-17-9-14-15(10-18(17)26-13(2)23)21(5)8-6-7-20(3,4)19(21)11-16(14)24/h9-10,19H,6-8,11H2,1-5H3 (InChI with fixed H layer), O=C(Oc1cc2C(=O)CC3C(c2cc1OC(=O)C)(C)CCCC3(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018828
title: NMR data for 3-hydroxy-3-(2-nitrophenyl)propanenitrile , benzenepropanenitrile, beta-hydroxy-2-nitro- , InChI=1S/C9H8N2O3/c10-6-5-9(12)7-3-1-2-4-8(7)11(13)14/h1-4,9,12H,5H2 (INChI), PJHIOGKSEXDPTO-UHFFFAOYSA-N (InChI Key), InChI=1/C9H8N2O3/c10-6-5-9(12)7-3-1-2-4-8(7)11(13)14/h1-4,9,12H,5H2 (InChI with fixed H layer), N#CCC(O)c1ccccc1[N+](=O)[O-] (SMILES)
DOI: 10.18716/nmrshiftdb2/10017099
title: NMR data for 2-methylcyclohexanamine , cyclohexanamine, 2-methyl- , InChI=1S/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3 (INChI), FEUISMYEFPANSS-UHFFFAOYSA-N (InChI Key), InChI=1/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3 (InChI with fixed H layer), NC1CCCCC1C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017053
title: NMR data for (1Z)-N'-(2,6-dichlorophenyl)-N-methylethanimidamide , ethanimidamide, N'-(2,6-dichlorophenyl)-N-methyl-, (1Z)- , InChI=1S/C9H10Cl2N2/c1-6(12-2)13-9-7(10)4-3-5-8(9)11/h3-5H,1-2H3,(H,12,13) (INChI), HGZWQHKLMYLRSR-UHFFFAOYSA-N (InChI Key), InChI=1/C9H10Cl2N2/c1-6(12-2)13-9-7(10)4-3-5-8(9)11/h3-5H,1-2H3,(H,12,13)/f/h12H/b13-6- (InChI with fixed H layer), Clc1cccc(Cl)c1N=C(NC)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017685
title: NMR data for 1-{2-[4-({1-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenyl]ethyl}-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol , 7-isoquinolinol, 1,2,3,4-tetrahydro-6-methoxy-2-methyl-1-[2-[4-[[1,2,3,4-tetrahydro-1-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-2-methyl-7-isoquinolinyl]oxy]phenyl]ethyl]- , InChI=1S/C38H44N2O5/c1-39-19-17-27-21-36(43-3)35(42)23-31(27)33(39)15-10-26-7-13-30(14-8-26)45-38-24-32-28(22-37(38)44-4)18-20-40(2)34(32)16-9-25-5-11-29(41)12-6-25/h5-8,11-14,21-24,33-34,41-42H,9-10,15-20H2,1-4H3 (INChI), KUXKTKLZRVDZSO-UHFFFAOYSA-N (InChI Key), InChI=1/C38H44N2O5/c1-39-19-17-27-21-36(43-3)35(42)23-31(27)33(39)15-10-26-7-13-30(14-8-26)45-38-24-32-28(22-37(38)44-4)18-20-40(2)34(32)16-9-25-5-11-29(41)12-6-25/h5-8,11-14,21-24,33-34,41-42H,9-10,15-20H2,1-4H3 (InChI with fixed H layer), Oc1ccc(cc1)CCC2c3cc(Oc4ccc(cc4)CCC5c6cc(O)c(OC)cc6CCN5C)c(OC)cc3CCN2C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017723
title: NMR data for 5,7-dihydroxy-3-(4-hydroxybenzyl)-6-methoxy-2,3-dihydro-4H-chromen-4-one , 4H-1-benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6-methoxy- , InChI=1S/C17H16O6/c1-22-17-12(19)7-13-14(16(17)21)15(20)10(8-23-13)6-9-2-4-11(18)5-3-9/h2-5,7,10,18-19,21H,6,8H2,1H3 (INChI), CGCVUMRAPMFWDT-UHFFFAOYSA-N (InChI Key), InChI=1/C17H16O6/c1-22-17-12(19)7-13-14(16(17)21)15(20)10(8-23-13)6-9-2-4-11(18)5-3-9/h2-5,7,10,18-19,21H,6,8H2,1H3 (InChI with fixed H layer), O=C1c2c(O)c(OC)c(O)cc2OCC1Cc3ccc(O)cc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017912
title: NMR data for 1-(8-hydroxy-2-methylbenzo[de]chromen-7-yl)ethanone , ethanone, 1-(8-hydroxy-2-methylnaphtho[1,8-bc]pyran-7-yl)- , InChI=1S/C15H12O3/c1-8-6-10-4-3-5-11-14(9(2)16)12(17)7-13(18-8)15(10)11/h3-7,17H,1-2H3 (INChI), AIWKZCUQAVSKJV-UHFFFAOYSA-N (InChI Key), InChI=1/C15H12O3/c1-8-6-10-4-3-5-11-14(9(2)16)12(17)7-13(18-8)15(10)11/h3-7,17H,1-2H3 (InChI with fixed H layer), O=C(c1c(O)cc2OC(=Cc3cccc1c23)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017736
title: NMR data for pimara-7,15-diene-3,18-diol , 1-phenanthrenemethanol, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-2-hydroxy-1,4a,7-trimethyl- , InChI=1S/C20H32O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(15,3)11-9-17(22)20(16,4)13-21/h5-6,15-17,21-22H,1,7-13H2,2-4H3 (INChI), NFUDIHFRVVFXHZ-UHFFFAOYSA-N (InChI Key), InChI=1/C20H32O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(15,3)11-9-17(22)20(16,4)13-21/h5-6,15-17,21-22H,1,7-13H2,2-4H3 (InChI with fixed H layer), OCC1(C)C(O)CCC2(C)C3C(=CCC12)CC(C=C)(C)CC3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016605
title: NMR data for 1,1,2,3-tetrabromopropane , propane, 1,1,2,3-tetrabromo- , InChI=1S/C3H4Br4/c4-1-2(5)3(6)7/h2-3H,1H2 (INChI), FCMPIAVBSFMMDT-UHFFFAOYSA-N (InChI Key), InChI=1/C3H4Br4/c4-1-2(5)3(6)7/h2-3H,1H2 (InChI with fixed H layer), BrCC(Br)C(Br)Br (SMILES)
DOI: 10.18716/nmrshiftdb2/10023822
title: NMR data for ethyl 6-chloro-5-formyl-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate , 3-pyridinecarboxylic acid, 6-chloro-5-formyl-1,4-dihydro-4-(3-methoxyphenyl)-2-methyl-, ethyl ester , InChI=1S/C17H18ClNO4/c1-4-23-17(21)14-10(2)19-16(18)13(9-20)15(14)11-6-5-7-12(8-11)22-3/h5-9,15,19H,4H2,1-3H3 (INChI), NBUGHLPYUHCDNU-UHFFFAOYSA-N (InChI Key), InChI=1/C17H18ClNO4/c1-4-23-17(21)14-10(2)19-16(18)13(9-20)15(14)11-6-5-7-12(8-11)22-3/h5-9,15,19H,4H2,1-3H3 (InChI with fixed H layer), O=CC1=C(Cl)NC(=C(C(=O)OCC)C1c2cccc(OC)c2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017682
title: NMR data for 9,10-dimethoxy-1-methyllycorenan-7-ol , [2]benzopyrano[3,4-g]indol-7-ol, 1,2,3,5,5a,7,11b,11c-octahydro-9,10-dimethoxy-1-methyl- , InChI=1S/C18H23NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-18,20H,5-7H2,1-3H3 (INChI), VHYYSQODIQWPDO-UHFFFAOYSA-N (InChI Key), InChI=1/C18H23NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-18,20H,5-7H2,1-3H3 (InChI with fixed H layer), OC1OC2CC=C3CCN(C)C3C2c4cc(OC)c(OC)cc41 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019365
title: NMR data for 12-methoxy-8H-benzo[g][1,3]benzodioxolo[6,5,4-de]quinolin-8-one , 8H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-8-one, 12-methoxy- , InChI=1S/C18H11NO4/c1-21-11-4-2-3-10-14(11)15-13-9(5-6-19-16(13)17(10)20)7-12-18(15)23-8-22-12/h2-7H,8H2,1H3 (INChI), LENYISKFJJQKGE-UHFFFAOYSA-N (InChI Key), InChI=1/C18H11NO4/c1-21-11-4-2-3-10-14(11)15-13-9(5-6-19-16(13)17(10)20)7-12-18(15)23-8-22-12/h2-7H,8H2,1H3 (InChI with fixed H layer), O=C1c2nccc3cc4OCOc4c(-c5c(OC)cccc15)c23 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018808
title: NMR data for 3-[3-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]propanoyl chloride , 4-oxazolidinepropanoyl chloride, 3-methyl-5-oxo-2,2-bis(trifluoromethyl)- , InChI=1S/C9H8ClF6NO3/c1-17-4(2-3-5(10)18)6(19)20-7(17,8(11,12)13)9(14,15)16/h4H,2-3H2,1H3 (INChI), NDUCDMWEVCSLOR-UHFFFAOYSA-N (InChI Key), InChI=1/C9H8ClF6NO3/c1-17-4(2-3-5(10)18)6(19)20-7(17,8(11,12)13)9(14,15)16/h4H,2-3H2,1H3 (InChI with fixed H layer), O=C(Cl)CCC1C(=O)OC(N1C)(C(F)(F)F)C(F)(F)F (SMILES)
DOI: 10.18716/nmrshiftdb2/10022052
title: NMR data for 4,4'-{(6-methyl-1,3,5-triazine-2,4-diyl)bis[(E)ethene-2,1-diyl[2,5-bis(hexyloxy)-4,1-phenylene](E)ethene-2,1-diyl]}dibenzonitrile , benzonitrile, 4,4'-[(6-methyl-1,3,5-triazine-2,4-diyl)bis[(E)-2,1-ethenediyl[2,5-bis(hexyloxy)-4,1-phenylene](E)-2,1-ethenediyl]]bis- , InChI=1S/C62H75N5O4/c1-6-10-14-18-38-68-57-44-55(59(70-40-20-16-12-8-3)42-53(57)32-30-49-22-26-51(46-63)27-23-49)34-36-61-65-48(5)66-62(67-61)37-35-56-45-58(69-39-19-15-11-7-2)54(43-60(56)71-41-21-17-13-9-4)33-31-50-24-28-52(47-64)29-25-50/h22-37,42-45H,6-21,38-41H2,1-5H3/b32-30+,33-31+,36-34+,37-35+ (INChI), WKYDJDPBSQANNI-PRKTVKFGSA-N (InChI Key), InChI=1/C62H75N5O4/c1-6-10-14-18-38-68-57-44-55(59(70-40-20-16-12-8-3)42-53(57)32-30-49-22-26-51(46-63)27-23-49)34-36-61-65-48(5)66-62(67-61)37-35-56-45-58(69-39-19-15-11-7-2)54(43-60(56)71-41-21-17-13-9-4)33-31-50-24-28-52(47-64)29-25-50/h22-37,42-45H,6-21,38-41H2,1-5H3/b32-30+,33-31+,36-34+,37-35+ (InChI with fixed H layer), N#Cc1ccc(cc1)C=Cc2cc(OCCCCCC)c(C=Cc3nc(nc(n3)C)C=Cc4cc(OCCCCCC)c(C=Cc5ccc(C#N)cc5)cc4OCCCCCC)cc2OCCCCCC (SMILES), C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC1=C(C([H])=C([H])C2=C([H])C([H])=C(C([H])=C2[H])C#N)C([H])=C(C(=C1[H])C([H])=C([H])C3=NC(=NC(=N3)C([H])=C([H])C4=C([H])C(=C(C([H])=C([H])C5=C([H])C([H])=C(C([H])=C5[H])C#N)C([H])=C4OC([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])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/nmrshiftdb2/10016407
title: NMR data for tricyclo[3.2.2.0~2,4~]nonane , tricyclo[3.2.2.0~2,4~]nonane , InChI=1S/C9H14/c1-2-7-4-3-6(1)8-5-9(7)8/h6-9H,1-5H2 (INChI), WNYJJKBPJRYWNZ-UHFFFAOYSA-N (InChI Key), InChI=1/C9H14/c1-2-7-4-3-6(1)8-5-9(7)8/h6-9H,1-5H2 (InChI with fixed H layer), C1CC2CCC1C3CC23 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022084
title: NMR data for 4-[(1-methylheptyl)oxy]-3-nitrobenzoic acid , benzoic acid, 4-[(1-methylheptyl)oxy]-3-nitro- , InChI=1S/C15H21NO5/c1-3-4-5-6-7-11(2)21-14-9-8-12(15(17)18)10-13(14)16(19)20/h8-11H,3-7H2,1-2H3,(H,17,18) (INChI), PLNOVFICMSYADN-UHFFFAOYSA-N (InChI Key), InChI=1/C15H21NO5/c1-3-4-5-6-7-11(2)21-14-9-8-12(15(17)18)10-13(14)16(19)20/h8-11H,3-7H2,1-2H3,(H,17,18)/f/h17H (InChI with fixed H layer), O=C(O)c1ccc(OC(C)CCCCCC)c(c1)[N+](=O)[O-] (SMILES)
DOI: 10.18716/nmrshiftdb2/10018506
title: NMR data for 4-(1-hydroxy-1-methylethyl)-1-methylbicyclo[3.1.0]hexan-2-ol , bicyclo[3.1.0]hexane-2-methanol, 4-hydroxy-alpha,alpha,5-trimethyl- , InChI=1S/C10H18O2/c1-9(2,12)6-4-8(11)10(3)5-7(6)10/h6-8,11-12H,4-5H2,1-3H3 (INChI), WWGVPWRBUXHDJZ-UHFFFAOYSA-N (InChI Key), InChI=1/C10H18O2/c1-9(2,12)6-4-8(11)10(3)5-7(6)10/h6-8,11-12H,4-5H2,1-3H3 (InChI with fixed H layer), OC1CC(C2CC12C)C(O)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10021239
title: NMR data for 3,5-dimethyl-7-phenyl-7H-isothiazolo[5,4-b]pyrazolo[4,3-e]pyridine , 7H-isothiazolo[5,4-b]pyrazolo[4,3-e]pyridine, 3,5-dimethyl-7-phenyl- , InChI=1S/C15H12N4S/c1-9-12-8-13-10(2)18-20-15(13)16-14(12)19(17-9)11-6-4-3-5-7-11/h3-8H,1-2H3 (INChI), FHZZWSNWDWXQFV-UHFFFAOYSA-N (InChI Key), InChI=1/C15H12N4S/c1-9-12-8-13-10(2)18-20-15(13)16-14(12)19(17-9)11-6-4-3-5-7-11/h3-8H,1-2H3 (InChI with fixed H layer), n1sc2nc3c(cc2c1C)c(nn3-c4ccccc4)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023458
title: NMR data for rel-(1R,2R,8S)-8-(2-hydroxyethyl)-2-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol , 1-naphthaleneethanol, 1,4,4a,5,6,7,8,8a-octahydro-8-hydroxy-7-methyl-, (1R,7S,8S)- , InChI=1S/C13H22O2/c1-9-5-6-10-3-2-4-11(7-8-14)12(10)13(9)15/h2,4,9-15H,3,5-8H2,1H3/t9-,10?,11-,12?,13-/m0/s1 (INChI), CHLYZQKPQDKHEY-SAHBLCFUSA-N (InChI Key), InChI=1/C13H22O2/c1-9-5-6-10-3-2-4-11(7-8-14)12(10)13(9)15/h2,4,9-15H,3,5-8H2,1H3/t9-,10?,11-,12?,13-/m0/s1 (InChI with fixed H layer), OCCC1C=CCC2CCC(C)C(O)C12 (SMILES), C([H])([H])([H])C1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C([H])=C([H])C([H])(C([H])([H])C([H])([H])O[H])C2([H])C1([H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10019000
title: NMR data for 1-(9,10-ethanoanthracen-9(10H)-yl)-3-(methylamino)propan-2-ol , 9,10-ethanoanthracene-9(10H)-ethanol, alpha-[(methylamino)methyl]- , InChI=1S/C20H23NO/c1-21-13-14(22)12-20-11-10-15(16-6-2-4-8-18(16)20)17-7-3-5-9-19(17)20/h2-9,14-15,21-22H,10-13H2,1H3 (INChI), FDXQKWSTUZCCTM-UHFFFAOYSA-N (InChI Key), InChI=1/C20H23NO/c1-21-13-14(22)12-20-11-10-15(16-6-2-4-8-18(16)20)17-7-3-5-9-19(17)20/h2-9,14-15,21-22H,10-13H2,1H3 (InChI with fixed H layer), OC(CNC)CC12c3ccccc3C(c4ccccc41)CC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017966
title: NMR data for isopropyl 5-oxo-1-(2-oxoethyl)prolinate , proline, 5-oxo-1-(2-oxoethyl)-, 1-methylethyl ester , InChI=1S/C10H15NO4/c1-7(2)15-10(14)8-3-4-9(13)11(8)5-6-12/h6-8H,3-5H2,1-2H3 (INChI), UVHFCFUKILBIRN-UHFFFAOYSA-N (InChI Key), InChI=1/C10H15NO4/c1-7(2)15-10(14)8-3-4-9(13)11(8)5-6-12/h6-8H,3-5H2,1-2H3 (InChI with fixed H layer), O=CCN1C(=O)CCC1C(=O)OC(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10021706
title: NMR data for 2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine , 10H-thieno[2,3-b][1,5]benzodiazepine, 2-methyl-4-(4-methyl-1-piperazinyl)- , InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 (INChI), KVWDHTXUZHCGIO-UHFFFAOYSA-N (InChI Key), InChI=1/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 (InChI with fixed H layer), N=1c2ccccc2Nc3sc(cc3C1N4CCN(C)CC4)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019008
title: NMR data for 2-methoxy-8,8-dimethyl-5-(4-nitrophenyl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,7H)-dione , pyrimido[4,5-b]quinoline-4,6(3H,7H)-dione, 5,8,9,10-tetrahydro-2-methoxy-8,8-dimethyl-5-(4-nitrophenyl)- , InChI=1S/C20H20N4O5/c1-20(2)8-12-15(13(25)9-20)14(10-4-6-11(7-5-10)24(27)28)16-17(21-12)22-19(29-3)23-18(16)26/h4-7,14H,8-9H2,1-3H3,(H2,21,22,23,26) (INChI), BRFLKYNMLZHWMV-UHFFFAOYSA-N (InChI Key), InChI=1/C20H20N4O5/c1-20(2)8-12-15(13(25)9-20)14(10-4-6-11(7-5-10)24(27)28)16-17(21-12)22-19(29-3)23-18(16)26/h4-7,14H,8-9H2,1-3H3,(H2,21,22,23,26)/f/h21,23H (InChI with fixed H layer), O=C1NC(=NC=2NC3=C(C(=O)CC(C)(C)C3)C(c4ccc(cc4)[N+](=O)[O-])C12)OC (SMILES)
DOI: 10.18716/nmrshiftdb2/10021775
title: NMR data for (16E)-3,13-bis{(E)-2-[4-(diethoxymethyl)phenyl]vinyl}-6,7,9,10-tetrahydrodibenzo[h,l][1,4,7]trioxacyclotridecine , dibenzo[h,l][1,4,7]trioxacyclotridecin, 3,13-bis[(E)-2-[4-(diethoxymethyl)phenyl]ethenyl]-6,7,9,10-tetrahydro-, (16E)- , InChI=1S/C44H50O7/c1-5-46-43(47-6-2)39-21-13-33(14-22-39)9-11-35-17-19-37-25-26-38-20-18-36(32-42(38)51-30-28-45-27-29-50-41(37)31-35)12-10-34-15-23-40(24-16-34)44(48-7-3)49-8-4/h9-26,31-32,43-44H,5-8,27-30H2,1-4H3/b11-9+,12-10+,26-25+ (INChI), VOPHRZUQKZACBQ-VHEBKMAFSA-N (InChI Key), InChI=1/C44H50O7/c1-5-46-43(47-6-2)39-21-13-33(14-22-39)9-11-35-17-19-37-25-26-38-20-18-36(32-42(38)51-30-28-45-27-29-50-41(37)31-35)12-10-34-15-23-40(24-16-34)44(48-7-3)49-8-4/h9-26,31-32,43-44H,5-8,27-30H2,1-4H3/b11-9+,12-10+,26-25+ (InChI with fixed H layer), O1c2cc(C=Cc3ccc(cc3)C(OCC)OCC)ccc2C=Cc4ccc(C=Cc5ccc(cc5)C(OCC)OCC)cc4OCCOCC1 (SMILES), C([H])([H])([H])C([H])([H])OC([H])(C1=C([H])C([H])=C(C([H])=C([H])C2=C([H])C3=C(C([H])=C2[H])C([H])=C([H])C4=C([H])C([H])=C(C([H])=C([H])C5=C([H])C([H])=C(C([H])=C5[H])C([H])(OC([H])([H])C([H])([H])[H])OC([H])([H])C([H])([H])[H])C([H])=C4OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])O3)C([H])=C1[H])OC([H])([H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018556
title: NMR data for 8,11,13-trihydroxy-4-methyl-5,6,8,9-tetrahydro-2H-3-benzoxacyclododecine-2,7,10(1H,4H)-trione , 2H-3-benzoxacyclododecin-2,7,10(1H,4H)-trione, 5,6,8,9-tetrahydro-8,11,13-trihydroxy-4-methyl- , InChI=1S/C16H18O7/c1-8-2-3-11(18)12(19)7-14(21)16-9(5-15(22)23-8)4-10(17)6-13(16)20/h4,6,8,12,17,19-20H,2-3,5,7H2,1H3 (INChI), PCSBVPMYIHSHPB-UHFFFAOYSA-N (InChI Key), InChI=1/C16H18O7/c1-8-2-3-11(18)12(19)7-14(21)16-9(5-15(22)23-8)4-10(17)6-13(16)20/h4,6,8,12,17,19-20H,2-3,5,7H2,1H3 (InChI with fixed H layer), O=C1OC(C)CCC(=O)C(O)CC(=O)c2c(O)cc(O)cc2C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021681
title: NMR data for phenylalanylleucylprolyl-alpha-glutamylasparaginyl-alpha-glutamylprolylproline , proline, phenylalanylleucylprolyl-alpha-glutamylasparaginyl-alpha-glutamylprolyl- , InChI=1S/C44H63N9O14/c1-24(2)21-30(50-37(59)26(45)22-25-9-4-3-5-10-25)42(64)51-18-6-11-31(51)40(62)47-27(14-16-35(55)56)38(60)49-29(23-34(46)54)39(61)48-28(15-17-36(57)58)41(63)52-19-7-12-32(52)43(65)53-20-8-13-33(53)44(66)67/h3-5,9-10,24,26-33H,6-8,11-23,45H2,1-2H3,(H2,46,54)(H,47,62)(H,48,61)(H,49,60)(H,50,59)(H,55,56)(H,57,58)(H,66,67) (INChI), LFFYXCVWQUEVLU-UHFFFAOYSA-N (InChI Key), InChI=1/C44H63N9O14/c1-24(2)21-30(50-37(59)26(45)22-25-9-4-3-5-10-25)42(64)51-18-6-11-31(51)40(62)47-27(14-16-35(55)56)38(60)49-29(23-34(46)54)39(61)48-28(15-17-36(57)58)41(63)52-19-7-12-32(52)43(65)53-20-8-13-33(53)44(66)67/h3-5,9-10,24,26-33H,6-8,11-23,45H2,1-2H3,(H2,46,54)(H,47,62)(H,48,61)(H,49,60)(H,50,59)(H,55,56)(H,57,58)(H,66,67)/f/h47-50,55,57,66H,46H2 (InChI with fixed H layer), O=C(O)CCC(NC(=O)C1N(C(=O)C(NC(=O)C(N)Cc2ccccc2)CC(C)C)CCC1)C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N4CCCC4C(=O)O)CCC(=O)O)CC(=O)N (SMILES)
DOI: 10.18716/nmrshiftdb2/10018847
title: NMR data for 5,6,8,9-tetrahydro-4H,7H-tetrazolo[1,5,4-ij]-1,8-naphthyridine , 4H,7H-tetrazolo[1,5,4-ij][1,8]naphthyridine, 5,6,8,9-tetrahydro- , InChI=1S/C8H12N4/c1-3-7-4-2-6-12-8(7)11(5-1)9-10-12/h1-6H2 (INChI), OEAZUFLJNDRWBY-UHFFFAOYSA-N (InChI Key), InChI=1/C8H12N4/c1-3-7-4-2-6-12-8(7)11(5-1)9-10-12/h1-6H2 (InChI with fixed H layer), N1=NN2C3=C(CCCN13)CCC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017054
title: NMR data for N-[(1E)-phenylmethylene]methanamine , methanamine, N-[(1E)-phenylmethylene]- , InChI=1S/C8H9N/c1-9-7-8-5-3-2-4-6-8/h2-7H,1H3/b9-7+ (INChI), HXTGGPKOEKKUQO-VQHVLOKHSA-N (InChI Key), InChI=1/C8H9N/c1-9-7-8-5-3-2-4-6-8/h2-7H,1H3/b9-7+ (InChI with fixed H layer), N(=Cc1ccccc1)C (SMILES), C([H])([H])([H])N=C([H])C1=C([H])C([H])=C([H])C([H])=C1[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018442
title: NMR data for rel-(1R,3S,4S,4aR,12aS)-6a-(4-chlorophenyl)-3-phenyldodecahydro-2H-1,4-methanoisoindolo[2,1-a][3,1]benzoxazin-11(6aH)-one , 1,4-methano-2H-isoindolo[2,1-a][3,1]benzoxazin-11(7H)-one, 6a-(4-chlorophenyl)dodecahydro-3-phenyl-, (1S,3R,4R,4aS,12aR)- , InChI=1S/C28H30ClNO2/c29-20-12-10-19(11-13-20)28-25-9-5-4-8-21(25)27(31)30(28)26-18-14-22(17-6-2-1-3-7-17)23(15-18)24(26)16-32-28/h1-3,6-7,10-13,18,21-26H,4-5,8-9,14-16H2/t18-,21?,22+,23-,24+,25?,26-,28?/m1/s1 (INChI), DNLUGVKQXSLWEW-WVKSOKOGSA-N (InChI Key), InChI=1/C28H30ClNO2/c29-20-12-10-19(11-13-20)28-25-9-5-4-8-21(25)27(31)30(28)26-18-14-22(17-6-2-1-3-7-17)23(15-18)24(26)16-32-28/h1-3,6-7,10-13,18,21-26H,4-5,8-9,14-16H2/t18-,21?,22+,23-,24+,25?,26-,28?/m1/s1 (InChI with fixed H layer), O=C1N2C3C4CC(c5ccccc5)C(C4)C3COC2(c6ccc(Cl)cc6)C7CCCCC17 (SMILES), C1([H])=C([H])C([H])=C(C([H])=C1[H])C2([H])C([H])([H])C3([H])C([H])([H])C2([H])C4([H])C([H])([H])OC5(C6=C([H])C([H])=C(C([H])=C6[H])Cl)C7([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C7([H])C(=O)N5C34[H] (chiral SMILES)