cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10018547
title: NMR data for 3-(2-hydroxyethoxy)-4-(methoxycarbonyl)-1,1-dimethyl-5-oxo-4,5-dihydro-1H-pyrazol-1-ium-4-ide , 1H-pyrazolium, 4,5-dihydro-3-(2-hydroxyethoxy)-4-(methoxycarbonyl)-1,1-dimethyl-5-oxo-, inner salt , InChI=1S/C9H14N2O5/c1-11(2)8(13)6(9(14)15-3)7(10-11)16-5-4-12/h12H,4-5H2,1-3H3 (INChI), WCLMIXZHHIHJSX-UHFFFAOYSA-N (InChI Key), InChI=1/C9H14N2O5/c1-11(2)8(13)6(9(14)15-3)7(10-11)16-5-4-12/h12H,4-5H2,1-3H3 (InChI with fixed H layer), O=C(OC)[C-]1C(=N[N+](C1=O)(C)C)OCCO (SMILES)
DOI: 10.18716/nmrshiftdb2/10017727
title: NMR data for 5-hydroxy-3-(4-hydroxybenzyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one , 4H-1-benzopyran-4-one, 2,3-dihydro-5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy- , InChI=1S/C17H16O5/c1-21-13-7-14(19)16-15(8-13)22-9-11(17(16)20)6-10-2-4-12(18)5-3-10/h2-5,7-8,11,18-19H,6,9H2,1H3 (INChI), FULPZMATFBTFNA-UHFFFAOYSA-N (InChI Key), InChI=1/C17H16O5/c1-21-13-7-14(19)16-15(8-13)22-9-11(17(16)20)6-10-2-4-12(18)5-3-10/h2-5,7-8,11,18-19H,6,9H2,1H3 (InChI with fixed H layer), O=C1c2c(O)cc(OC)cc2OCC1Cc3ccc(O)cc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018840
title: NMR data for 1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-1H-4,7-methanoindene , 4,7-methano-1H-indene, 1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro- , InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H (INChI), FRCCEHPWNOQAEU-UHFFFAOYSA-N (InChI Key), InChI=1/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H (InChI with fixed H layer), ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl (SMILES)
DOI: 10.18716/nmrshiftdb2/10018886
title: NMR data for (3E)-6-[dimethyl(phenyl)silyl]hex-3-en-5-yn-2-ol , 3-hexen-5-yn-2-ol, 6-(dimethylphenylsilyl)-, (3E)- , InChI=1S/C14H18OSi/c1-13(15)9-7-8-12-16(2,3)14-10-5-4-6-11-14/h4-7,9-11,13,15H,1-3H3/b9-7+ (INChI), YOHUGIOLKQXNRS-VQHVLOKHSA-N (InChI Key), InChI=1/C14H18OSi/c1-13(15)9-7-8-12-16(2,3)14-10-5-4-6-11-14/h4-7,9-11,13,15H,1-3H3/b9-7+ (InChI with fixed H layer), OC(C=CC#C[Si](c1ccccc1)(C)C)C (SMILES), C([H])([H])([H])C([H])(C([H])=C([H])C#C[Si](C([H])([H])[H])(C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018158
title: NMR data for 10-hydroxy-9H-quino[4,3,2-de]-1,10-phenanthrolin-9-one , 9H-quino[4,3,2-de][1,10]phenanthrolin-9-one, 10-hydroxy- , InChI=1S/C18H9N3O2/c22-12-6-8-20-16-14(12)18(23)17-13-10(5-7-19-15(13)16)9-3-1-2-4-11(9)21-17/h1-8H,(H,20,22) (INChI), MCTCVKDGNCPADW-UHFFFAOYSA-N (InChI Key), InChI=1/C18H9N3O2/c22-12-6-8-20-16-14(12)18(23)17-13-10(5-7-19-15(13)16)9-3-1-2-4-11(9)21-17/h1-8H,(H,20,22)/f/h22H (InChI with fixed H layer), O=C1c2nc3ccccc3c4ccnc(-c5nccc(O)c15)c24 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018585
title: NMR data for 6,7-dihydroxy-6-methyl-2-(3-methylbutanoyl)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-carbaldehyde , 3-benzofurancarboxaldehyde, 3a,4,5,6,7,7a-hexahydro-6,7-dihydroxy-6-methyl-2-(3-methyl-1-oxobutyl)- , InChI=1S/C15H22O5/c1-8(2)6-11(17)12-10(7-16)9-4-5-15(3,19)14(18)13(9)20-12/h7-9,13-14,18-19H,4-6H2,1-3H3 (INChI), PJOMFJVGPWAFIC-UHFFFAOYSA-N (InChI Key), InChI=1/C15H22O5/c1-8(2)6-11(17)12-10(7-16)9-4-5-15(3,19)14(18)13(9)20-12/h7-9,13-14,18-19H,4-6H2,1-3H3 (InChI with fixed H layer), O=CC1=C(OC2C(O)C(O)(C)CCC12)C(=O)CC(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019183
title: NMR data for rel-6-[(1R,4R,5R)-1,4-dihydroxy-1,3,5-trimethylhept-2-en-1-yl]-4-hydroxy-5-(hydroxymethyl)-3-methyl-2H-pyran-2-one , 2H-pyran-2-one, 6-[(1S,4S,5S)-1,4-dihydroxy-1,3,5-trimethyl-2-heptenyl]-4-hydroxy-5-(hydroxymethyl)-3-methyl- , InChI=1S/C17H26O6/c1-6-9(2)13(19)10(3)7-17(5,22)15-12(8-18)14(20)11(4)16(21)23-15/h7,9,13,18-20,22H,6,8H2,1-5H3/b10-7+/t9-,13-,17-/m0/s1 (INChI), HVGOTNBMFWSXLX-ALMLBBPJSA-N (InChI Key), InChI=1/C17H26O6/c1-6-9(2)13(19)10(3)7-17(5,22)15-12(8-18)14(20)11(4)16(21)23-15/h7,9,13,18-20,22H,6,8H2,1-5H3/b10-7+/t9-,13-,17-/m0/s1 (InChI with fixed H layer), O=C1OC(=C(C(O)=C1C)CO)C(O)(C=C(C)C(O)C(C)CC)C (SMILES), C([H])([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])(C(=C([H])C(C([H])([H])[H])(C1=C(C([H])([H])O[H])C(=C(C([H])([H])[H])C(=O)O1)O[H])O[H])C([H])([H])[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10021703
title: NMR data for 3-methylpent-1-yn-3-ol , 1-pentyn-3-ol, 3-methyl- , InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3 (INChI), QXLPXWSKPNOQLE-UHFFFAOYSA-N (InChI Key), InChI=1/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3 (InChI with fixed H layer), C#CC(O)(C)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10018342
title: NMR data for 4-(2-methyl-3,4-dihydro-2H-pyran-6-yl)butan-1-ol , 2H-pyran-6-butanol, 3,4-dihydro-2-methyl- , InChI=1S/C10H18O2/c1-9-5-4-7-10(12-9)6-2-3-8-11/h7,9,11H,2-6,8H2,1H3 (INChI), HRAIDNJWHDUKDJ-UHFFFAOYSA-N (InChI Key), InChI=1/C10H18O2/c1-9-5-4-7-10(12-9)6-2-3-8-11/h7,9,11H,2-6,8H2,1H3 (InChI with fixed H layer), OCCCCC=1OC(C)CCC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016320
title: NMR data for 2-(aminomethyl)-3-hydroxy-5-oxo-4-(seryl-2-carboxy-beta-aspartyl)-2,5-dihydro-1H-pyrrole , isovaline, seryl-4-[5-(aminomethyl)-2,5-dihydro-4-hydroxy-2-oxo-1H-pyrrol-3-yl]-2'-hydroxy-2',4-dioxo- , InChI=1S/C13H18N4O9/c14-2-5-8(20)7(10(22)16-5)6(19)1-13(11(23)24,12(25)26)17-9(21)4(15)3-18/h4-5,18,20H,1-3,14-15H2,(H,16,22)(H,17,21)(H,23,24)(H,25,26) (INChI), IPQOAJQXCZEYLK-UHFFFAOYSA-N (InChI Key), InChI=1/C13H18N4O9/c14-2-5-8(20)7(10(22)16-5)6(19)1-13(11(23)24,12(25)26)17-9(21)4(15)3-18/h4-5,18,20H,1-3,14-15H2,(H,16,22)(H,17,21)(H,23,24)(H,25,26)/f/h16-17,23,25H (InChI with fixed H layer), O=C(O)C(NC(=O)C(N)CO)(C(=O)O)CC(=O)C=1C(=O)NC(C1O)CN (SMILES)
DOI: 10.18716/nmrshiftdb2/10017699
title: NMR data for (3beta,8xi,9xi,14xi,16xi,17xi,22xi)-solanid-5-en-3-ol , solanid-5-en-3-ol, (3beta,8xi,9xi,14xi,16xi,17xi,22xi)- , InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20?,21?,22?,23?,24?,25?,26-,27-/m0/s1 (INChI), JVKYZPBMZPJNAJ-IAXULYKWSA-N (InChI Key), InChI=1/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20?,21?,22?,23?,24?,25?,26-,27-/m0/s1 (InChI with fixed H layer), OC1CC2=CCC3C(CCC4(C)C3CC5N6CC(C)CCC6C(C)C54)C2(C)CC1 (SMILES), C([H])([H])([H])C1([H])C([H])([H])C([H])([H])C2([H])C([H])(C([H])([H])[H])C3([H])C([H])(C([H])([H])C4([H])C5([H])C([H])([H])C([H])=C6C([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])O[H])N2C1([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016390
title: NMR data for tetracyclo[3.3.1.0~2,4~.0~6,8~]nonane , tetracyclo[3.3.1.0~2,4~.0~6,8~]nonane , InChI=1S/C9H12/c1-4-5(1)9-3-8(4)6-2-7(6)9/h4-9H,1-3H2 (INChI), WKXMKRGIACFCFA-UHFFFAOYSA-N (InChI Key), InChI=1/C9H12/c1-4-5(1)9-3-8(4)6-2-7(6)9/h4-9H,1-3H2 (InChI with fixed H layer), C1C2C3CC3C1C4CC24 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022955
title: NMR data for 5-(3,5-di-tert-butyl-4-hydroxybenzyl)-1,3-thiazolidin-4-one , 4-thiazolidinone, 5-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]- , InChI=1S/C18H27NO2S/c1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h7-8,14,20H,9-10H2,1-6H3,(H,19,21) (INChI), ILMMRHUILQOQGP-UHFFFAOYSA-N (InChI Key), InChI=1/C18H27NO2S/c1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h7-8,14,20H,9-10H2,1-6H3,(H,19,21)/f/h19H (InChI with fixed H layer), O=C1NCSC1Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018615
title: NMR data for 3,3,7-trimethyl-1,3,3a,4,5,6-hexahydro-2-benzofuran , isobenzofuran, 1,3,5,6,7,7a-hexahydro-1,1,4-trimethyl- , InChI=1S/C11H18O/c1-8-5-4-6-10-9(8)7-12-11(10,2)3/h10H,4-7H2,1-3H3 (INChI), RTMAJDXNASQJDB-UHFFFAOYSA-N (InChI Key), InChI=1/C11H18O/c1-8-5-4-6-10-9(8)7-12-11(10,2)3/h10H,4-7H2,1-3H3 (InChI with fixed H layer), O1CC2=C(C)CCCC2C1(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10021727
title: NMR data for 1-(4,5-dimethyl-2-furyl)ethanol , 2-furanmethanol, alpha,4,5-trimethyl- , InChI=1S/C8H12O2/c1-5-4-8(6(2)9)10-7(5)3/h4,6,9H,1-3H3 (INChI), YEJXQRROWGZSEB-UHFFFAOYSA-N (InChI Key), InChI=1/C8H12O2/c1-5-4-8(6(2)9)10-7(5)3/h4,6,9H,1-3H3 (InChI with fixed H layer), OC(c1oc(c(c1)C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016641
title: NMR data for 3-bromo-2-methylbutan-2-ol , 2-butanol, 3-bromo-2-methyl- , InChI=1S/C5H11BrO/c1-4(6)5(2,3)7/h4,7H,1-3H3 (INChI), YGHWXEJVGBPVSX-UHFFFAOYSA-N (InChI Key), InChI=1/C5H11BrO/c1-4(6)5(2,3)7/h4,7H,1-3H3 (InChI with fixed H layer), BrC(C)C(O)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019343
title: NMR data for N-[1,4-diacetyl-5-(3-bromo-4-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]acetamide , acetamide, N-[1,4-diacetyl-5-(3-bromo-4-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]- , InChI=1S/C15H17BrN4O4/c1-8(21)17-15-18-20(10(3)23)14(19(15)9(2)22)11-5-6-13(24-4)12(16)7-11/h5-7,14H,1-4H3,(H,17,18,21) (INChI), TVPWGEXUQZCGNV-UHFFFAOYSA-N (InChI Key), InChI=1/C15H17BrN4O4/c1-8(21)17-15-18-20(10(3)23)14(19(15)9(2)22)11-5-6-13(24-4)12(16)7-11/h5-7,14H,1-4H3,(H,17,18,21)/f/h17H (InChI with fixed H layer), O=C(NC1=NN(C(=O)C)C(c2ccc(OC)c(Br)c2)N1C(=O)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023770
title: NMR data for 1-benzyl-4,6-dichloro-1,3-dihydrothieno[3,4-c]pyridine 2,2-dioxide , thieno[3,4-c]pyridine, 4,6-dichloro-1,3-dihydro-1-(phenylmethyl)-, 2,2-dioxide , InChI=1S/C14H11Cl2NO2S/c15-13-7-10-11(14(16)17-13)8-20(18,19)12(10)6-9-4-2-1-3-5-9/h1-5,7,12H,6,8H2 (INChI), VYJUCZRUNPKWLM-UHFFFAOYSA-N (InChI Key), InChI=1/C14H11Cl2NO2S/c15-13-7-10-11(14(16)17-13)8-20(18,19)12(10)6-9-4-2-1-3-5-9/h1-5,7,12H,6,8H2 (InChI with fixed H layer), O=S1(=O)Cc2c(Cl)nc(Cl)cc2C1Cc3ccccc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017990
title: NMR data for 2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-2,5-dihydrothiophene 1,1-dioxide , thiophene, 2-[(2E)-3,7-dimethyl-2,6-octadienyl]-2,5-dihydro-3-methyl-, 1,1-dioxide , InChI=1S/C15H24O2S/c1-12(2)6-5-7-13(3)8-9-15-14(4)10-11-18(15,16)17/h6,8,10,15H,5,7,9,11H2,1-4H3/b13-8+ (INChI), RONBRCFGNCVGHQ-MDWZMJQESA-N (InChI Key), InChI=1/C15H24O2S/c1-12(2)6-5-7-13(3)8-9-15-14(4)10-11-18(15,16)17/h6,8,10,15H,5,7,9,11H2,1-4H3/b13-8+ (InChI with fixed H layer), O=S1(=O)CC=C(C)C1CC=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])C1([H])C(=C([H])C([H])([H])S1(=O)=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017710
title: NMR data for 9-pentofuranosyl-9H-purinato(2-) , 9H-purine, 9-pentofuranosyl- , InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2 (INChI), MRWXACSTFXYYMV-UHFFFAOYSA-N (InChI Key), InChI=1/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2 (InChI with fixed H layer), OCC1OC(n2cnc3cncnc32)C(O)C1O (SMILES)
DOI: 10.18716/nmrshiftdb2/10017880
title: NMR data for 1-(2-furyl)-3-hydroxy-3-phenylpropan-1-one , 1-propanone, 1-(2-furanyl)-3-hydroxy-3-phenyl- , InChI=1S/C13H12O3/c14-11(10-5-2-1-3-6-10)9-12(15)13-7-4-8-16-13/h1-8,11,14H,9H2 (INChI), OXYLDIBTFAFLEA-UHFFFAOYSA-N (InChI Key), InChI=1/C13H12O3/c14-11(10-5-2-1-3-6-10)9-12(15)13-7-4-8-16-13/h1-8,11,14H,9H2 (InChI with fixed H layer), O=C(c1occc1)CC(O)c2ccccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022985
title: NMR data for 4-allyl-1,3-oxazolidin-2-one , 2-oxazolidinone, 4-(2-propenyl)- , InChI=1S/C6H9NO2/c1-2-3-5-4-9-6(8)7-5/h2,5H,1,3-4H2,(H,7,8) (INChI), QKVAJVLWNUNBOU-UHFFFAOYSA-N (InChI Key), InChI=1/C6H9NO2/c1-2-3-5-4-9-6(8)7-5/h2,5H,1,3-4H2,(H,7,8)/f/h7H (InChI with fixed H layer), O=C1OCC(N1)CC=C (SMILES)
DOI: 10.18716/nmrshiftdb2/10021263
title: NMR data for (2R,3aR,4S,6R,6aR,7S,9aS,9bS)-3a,4,6a-trimethyl-8-oxo-2-(5-oxo-2,5-dihydrofuran-3-yl)decahydro-2H-spiro[benzo[de]chromene-7,2'-oxiran]-6-yl rel-acetate , spiro[naphtho[1,8-bc]pyran-7(8H),2'-oxiran]-8-one, 6-(acetyloxy)-2-(2,5-dihydro-5-oxo-3-furanyl)decahydro-3a,4,6a-trimethyl-, (2S,3aS,4R,6S,6aS,7R,9aR,9bR)- , InChI=1S/C22H28O7/c1-11-5-17(28-12(2)23)21(4)19-14(7-16(24)22(21)10-27-22)29-15(8-20(11,19)3)13-6-18(25)26-9-13/h6,11,14-15,17,19H,5,7-10H2,1-4H3/t11-,14-,15+,17+,19-,20+,21-,22-/m1/s1 (INChI), KGKAZCQJULPZCQ-JDPNNQQDSA-N (InChI Key), InChI=1/C22H28O7/c1-11-5-17(28-12(2)23)21(4)19-14(7-16(24)22(21)10-27-22)29-15(8-20(11,19)3)13-6-18(25)26-9-13/h6,11,14-15,17,19H,5,7-10H2,1-4H3/t11-,14-,15+,17+,19-,20+,21-,22-/m1/s1 (InChI with fixed H layer), O=C1OCC(=C1)C2OC3CC(=O)C4(OC4)C5(C)C(OC(=O)C)CC(C)C(C)(C2)C35 (SMILES), C([H])([H])([H])C1([H])C([H])([H])C([H])(C2(C([H])([H])[H])C3([H])C([H])(C([H])([H])C(=O)C42C([H])([H])O4)OC([H])(C([H])([H])C13C([H])([H])[H])C5=C([H])C(=O)OC5([H])[H])OC(=O)C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017799
title: NMR data for 4-methylhexahydro-2H-2,5-methanofuro[3,2-b]pyrrol-6-ol , 2,5-methano-2H-furo[3,2-b]pyrrol-6-ol, hexahydro-4-methyl- , InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3 (INChI), MEGPURSNXMUDAE-UHFFFAOYSA-N (InChI Key), InChI=1/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3 (InChI with fixed H layer), OC1C2N(C)C3CC(OC13)C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019052
title: NMR data for rel-(3aR,4R,7S,7aS)-8-(1-methylethylidene)hexahydro-4,7-methano-2-benzofuran-1,3-dione , 4,7-methanoisobenzofuran-1,3-dione, hexahydro-8-(1-methylethylidene)-, (3aR,4R,7S,7aS)- , InChI=1S/C12H14O3/c1-5(2)8-6-3-4-7(8)10-9(6)11(13)15-12(10)14/h6-7,9-10H,3-4H2,1-2H3/t6-,7+,9+,10- (INChI), JQYGJEFBLOYFRC-SWOGREBESA-N (InChI Key), InChI=1/C12H14O3/c1-5(2)8-6-3-4-7(8)10-9(6)11(13)15-12(10)14/h6-7,9-10H,3-4H2,1-2H3/t6-,7+,9+,10- (InChI with fixed H layer), O=C1OC(=O)C2C3C(=C(C)C)C(CC3)C12 (SMILES), C([H])([H])([H])C(=C1C2([H])C([H])([H])C([H])([H])C1([H])C3([H])C2([H])C(=O)OC3=O)C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018443
title: NMR data for rel-(4aR,5S,6S,8R,8aS)-2-(4-chlorophenyl)-6-phenyl-4a,5,6,7,8,8a-hexahydro-4H-5,8-methano-3,1-benzoxazine , 5,8-methano-4H-3,1-benzoxazine, 2-(4-chlorophenyl)-4a,5,6,7,8,8a-hexahydro-6-phenyl-, (4aS,5R,6R,8S,8aR)- , InChI=1S/C21H20ClNO/c22-16-8-6-14(7-9-16)21-23-20-15-10-17(13-4-2-1-3-5-13)18(11-15)19(20)12-24-21/h1-9,15,17-20H,10-12H2/t15-,17+,18-,19+,20-/m1/s1 (INChI), BKGKLXONYUPRMI-MTEHYEEQSA-N (InChI Key), InChI=1/C21H20ClNO/c22-16-8-6-14(7-9-16)21-23-20-15-10-17(13-4-2-1-3-5-13)18(11-15)19(20)12-24-21/h1-9,15,17-20H,10-12H2/t15-,17+,18-,19+,20-/m1/s1 (InChI with fixed H layer), Clc1ccc(cc1)C2=NC3C4CC(c5ccccc5)C(C4)C3CO2 (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])OC(=NC34[H])C5=C([H])C([H])=C(C([H])=C5[H])Cl (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016415
title: NMR data for octahydro-1,3-methanopentalene , 1,3-methanopentalene, octahydro- , InChI=1S/C9H14/c1-2-8-6-4-7(5-6)9(8)3-1/h6-9H,1-5H2 (INChI), CWYGMIBBXGZPNI-UHFFFAOYSA-N (InChI Key), InChI=1/C9H14/c1-2-8-6-4-7(5-6)9(8)3-1/h6-9H,1-5H2 (InChI with fixed H layer), C1CC2C3CC(C3)C2C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023264
title: NMR data for 1,2-dimethyl-1H-indene , 1H-indene, 1,2-dimethyl- , InChI=1S/C11H12/c1-8-7-10-5-3-4-6-11(10)9(8)2/h3-7,9H,1-2H3 (INChI), ANSIWEGOCFWRSC-UHFFFAOYSA-N (InChI Key), InChI=1/C11H12/c1-8-7-10-5-3-4-6-11(10)9(8)2/h3-7,9H,1-2H3 (InChI with fixed H layer), c1ccc2c(c1)C=C(C)C2C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023277
title: NMR data for 3-(methylthio)-1,3-dihydro-2H-indol-2-one , 2H-indol-2-one, 1,3-dihydro-3-(methylthio)- , InChI=1S/C9H9NOS/c1-12-8-6-4-2-3-5-7(6)10-9(8)11/h2-5,8H,1H3,(H,10,11) (INChI), JTNQDMOMSQTYFZ-UHFFFAOYSA-N (InChI Key), InChI=1/C9H9NOS/c1-12-8-6-4-2-3-5-7(6)10-9(8)11/h2-5,8H,1H3,(H,10,11)/f/h10H (InChI with fixed H layer), O=C1Nc2ccccc2C1SC (SMILES)
DOI: 10.18716/nmrshiftdb2/10021849
title: NMR data for 3-(2-benzyl-3-hydroxy-4-phenylbutanoyl)-4-isopropyl-1,3-oxazolidin-2-one , 2-oxazolidinone, 3-[3-hydroxy-1-oxo-4-phenyl-2-(phenylmethyl)butyl]-4-(1-methylethyl)- , InChI=1S/C23H27NO4/c1-16(2)20-15-28-23(27)24(20)22(26)19(13-17-9-5-3-6-10-17)21(25)14-18-11-7-4-8-12-18/h3-12,16,19-21,25H,13-15H2,1-2H3 (INChI), DXZHGNRANXRDRK-UHFFFAOYSA-N (InChI Key), InChI=1/C23H27NO4/c1-16(2)20-15-28-23(27)24(20)22(26)19(13-17-9-5-3-6-10-17)21(25)14-18-11-7-4-8-12-18/h3-12,16,19-21,25H,13-15H2,1-2H3 (InChI with fixed H layer), O=C1OCC(N1C(=O)C(Cc2ccccc2)C(O)Cc3ccccc3)C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10015827
title: NMR data for (1E)-octahydronaphthalen-1(2H)-one oxime , 1(2H)-naphthalenone, octahydro-, oxime, (1E)- , InChI=1S/C10H17NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h8-9,12H,1-7H2/b11-10+ (INChI), GRJRDRAWBRAMAO-ZHACJKMWSA-N (InChI Key), InChI=1/C10H17NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h8-9,12H,1-7H2/b11-10+ (InChI with fixed H layer), ON=C1CCCC2CCCCC12 (SMILES), C1([H])([H])C([H])([H])C([H])([H])C2([H])C([H])(C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C2=NO[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10021848
title: NMR data for 3-anilino-2-hydroxypropyl 2-methylacrylate , 2-propenoic acid, 2-methyl-, 2-hydroxy-3-(phenylamino)propyl ester , InChI=1S/C13H17NO3/c1-10(2)13(16)17-9-12(15)8-14-11-6-4-3-5-7-11/h3-7,12,14-15H,1,8-9H2,2H3 (INChI), NMLBCLWHXPXGMR-UHFFFAOYSA-N (InChI Key), InChI=1/C13H17NO3/c1-10(2)13(16)17-9-12(15)8-14-11-6-4-3-5-7-11/h3-7,12,14-15H,1,8-9H2,2H3 (InChI with fixed H layer), O=C(OCC(O)CNc1ccccc1)C(=C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018320
title: NMR data for 8-[5-(dimethoxymethyl)-4-fluorotetrahydrofuran-2-yl]-7H-purin-6-amine (non-preferred name) , 2(3H)-furanone, 5-(1,3-dihydroxy-2-oxopropyl)dihydro- , InChI=1S/C12H16FN5O3/c1-19-12(20-2)8-5(13)3-6(21-8)10-17-7-9(14)15-4-16-11(7)18-10/h4-6,8,12H,3H2,1-2H3,(H3,14,15,16,17,18) (INChI), QGXLYPCIBTZYCV-UHFFFAOYSA-N (InChI Key), InChI=1/C12H16FN5O3/c1-19-12(20-2)8-5(13)3-6(21-8)10-17-7-9(14)15-4-16-11(7)18-10/h4-6,8,12H,3H2,1-2H3,(H3,14,15,16,17,18)/f/h17H,14H2 (InChI with fixed H layer), FC1CC(OC1C(OC)OC)c2nc3ncnc(N)c3[nH]2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017721
title: NMR data for 7-hydroxy-2-oxo-2H-chromen-6-yl hexopyranoside , 2H-1-benzopyran-2-one, 6-(hexopyranosyloxy)-7-hydroxy- , InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 (INChI), XHCADAYNFIFUHF-UHFFFAOYSA-N (InChI Key), InChI=1/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 (InChI with fixed H layer), O=C1Oc2cc(O)c(OC3OC(CO)C(O)C(O)C3O)cc2C=C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019376
title: NMR data for 4-hydroxy-6H-pyrido[2,3,4-kl]acridin-6-one , 6H-pyrido[2,3,4-kl]acridin-6-one, 4-hydroxy- , InChI=1S/C15H8N2O2/c18-11-7-12(19)15-13-9(5-6-16-14(11)13)8-3-1-2-4-10(8)17-15/h1-7,18H (INChI), HQRJEVJXJIBKFC-UHFFFAOYSA-N (InChI Key), InChI=1/C15H8N2O2/c18-11-7-12(19)15-13-9(5-6-16-14(11)13)8-3-1-2-4-10(8)17-15/h1-7,18H (InChI with fixed H layer), O=C1C=C(O)c2nccc3c4ccccc4nc1c23 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018651
title: NMR data for dimethyl (2-oxotetrahydro-3-thienyl)dithioimidocarbonate , carbonodithioimidic acid, (tetrahydro-2-oxo-3-thienyl)-, dimethyl ester , InChI=1S/C7H11NOS3/c1-10-7(11-2)8-5-3-4-12-6(5)9/h5H,3-4H2,1-2H3 (INChI), MWXMFAIPGSYNSM-UHFFFAOYSA-N (InChI Key), InChI=1/C7H11NOS3/c1-10-7(11-2)8-5-3-4-12-6(5)9/h5H,3-4H2,1-2H3 (InChI with fixed H layer), O=C1SCCC1N=C(SC)SC (SMILES)
DOI: 10.18716/nmrshiftdb2/10019058
title: NMR data for rel-(3aR,4R,7S,7aS)-2-benzyl-8-hydroxyhexahydro-1H-4,7-methanoisoindole-1,3-dione , 4,7-methano-1H-isoindole-1,3(2H)-dione, hexahydro-8-hydroxy-2-(phenylmethyl)-, (3aR,4R,7S,7aS)- , InChI=1S/C16H17NO3/c18-14-10-6-7-11(14)13-12(10)15(19)17(16(13)20)8-9-4-2-1-3-5-9/h1-5,10-14,18H,6-8H2/t10-,11+,12-,13+,14? (INChI), GSUUENWGROOQGW-VEDUHTKKSA-N (InChI Key), InChI=1/C16H17NO3/c18-14-10-6-7-11(14)13-12(10)15(19)17(16(13)20)8-9-4-2-1-3-5-9/h1-5,10-14,18H,6-8H2/t10-,11+,12-,13+,14? (InChI with fixed H layer), O=C1N(C(=O)C2C1C3CCC2C3O)Cc4ccccc4 (SMILES), C1([H])=C([H])C([H])=C(C([H])=C1[H])C([H])([H])N2C(=O)C3([H])C4([H])C([H])([H])C([H])([H])C([H])(C3([H])C2=O)C4([H])O[H] (chiral SMILES)!
DOI: 10.18716/nmrshiftdb2/10023413
title: NMR data for 2-methyl-2,3-dihydro-4H-thiochromen-4-one , 4H-1-benzothiopyran-4-one, 2,3-dihydro-2-methyl- , InChI=1S/C10H10OS/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-5,7H,6H2,1H3 (INChI), YSYYFHVHCXBCCS-UHFFFAOYSA-N (InChI Key), InChI=1/C10H10OS/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-5,7H,6H2,1H3 (InChI with fixed H layer), O=C1c2ccccc2SC(C)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016646
title: NMR data for but-3-yn-2-ol , 3-butyn-2-ol , InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3 (INChI), GKPOMITUDGXOSB-UHFFFAOYSA-N (InChI Key), InChI=1/C4H6O/c1-3-4(2)5/h1,4-5H,2H3 (InChI with fixed H layer), C#CC(O)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018438
title: NMR data for 2-(tetrahydrofuran-2-ylmethoxy)succinic acid , butanedioic acid, 2-[(tetrahydro-2-furanyl)methoxy]- , InChI=1S/C9H14O6/c10-8(11)4-7(9(12)13)15-5-6-2-1-3-14-6/h6-7H,1-5H2,(H,10,11)(H,12,13) (INChI), QUDDCZZWVCATGE-UHFFFAOYSA-N (InChI Key), InChI=1/C9H14O6/c10-8(11)4-7(9(12)13)15-5-6-2-1-3-14-6/h6-7H,1-5H2,(H,10,11)(H,12,13)/f/h10,12H (InChI with fixed H layer), O=C(O)CC(OCC1OCCC1)C(=O)O (SMILES)
DOI: 10.18716/nmrshiftdb2/10019367
title: NMR data for rel-(2R,3E,12bR)-2-(9H-beta-carbolin-1-ylmethyl)-3-ethylidene-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine , indolo[2,3-a]quinolizine, 3-ethylidene-1,2,3,4,6,7,12,12b-octahydro-2-(9H-pyrido[3,4-b]indol-1-ylmethyl)-, (2R,3E,12bS)- , InChI=1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27?/m0/s1 (INChI), VUMZOPMHFVDIMF-CTGXKJPPSA-N (InChI Key), InChI=1/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27?/m0/s1 (InChI with fixed H layer), n1ccc2c3ccccc3[nH]c2c1CC4C(=CC)CN5CCc6c7ccccc7[nH]c6C5C4 (SMILES), C([H])([H])([H])C([H])=C1C([H])([H])N2C([H])([H])C([H])([H])C3=C(C2([H])C([H])([H])C1([H])C([H])([H])C4=C5C(=C([H])C([H])=N4)C6=C(C([H])=C([H])C([H])=C6[H])N5[H])N([H])C7=C3C([H])=C([H])C([H])=C7[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016772
title: NMR data for 3-fluorobutan-2-one , 2-butanone, 3-fluoro- , InChI=1S/C4H7FO/c1-3(5)4(2)6/h3H,1-2H3 (INChI), LJOQCXPELWJBRK-UHFFFAOYSA-N (InChI Key), InChI=1/C4H7FO/c1-3(5)4(2)6/h3H,1-2H3 (InChI with fixed H layer), O=C(C)C(F)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018018
title: NMR data for 1-(10-ethyl-10H-phenothiazin-4-yl)-2,2-dimethylpropan-1-ol , 10H-phenothiazine-4-methanol, alpha-(1,1-dimethylethyl)-10-ethyl- , InChI=1S/C19H23NOS/c1-5-20-14-10-6-7-12-16(14)22-17-13(9-8-11-15(17)20)18(21)19(2,3)4/h6-12,18,21H,5H2,1-4H3 (INChI), JMBLDLRKPAFDKG-UHFFFAOYSA-N (InChI Key), InChI=1/C19H23NOS/c1-5-20-14-10-6-7-12-16(14)22-17-13(9-8-11-15(17)20)18(21)19(2,3)4/h6-12,18,21H,5H2,1-4H3 (InChI with fixed H layer), OC(c1cccc2c1Sc3ccccc3N2CC)C(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017754
title: NMR data for prolylleucylglycinamide , glycinamide, prolylleucyl- , InChI=1S/C13H24N4O3/c1-8(2)6-10(12(19)16-7-11(14)18)17-13(20)9-4-3-5-15-9/h8-10,15H,3-7H2,1-2H3,(H2,14,18)(H,16,19)(H,17,20) (INChI), NOOJLZTTWSNHOX-UHFFFAOYSA-N (InChI Key), InChI=1/C13H24N4O3/c1-8(2)6-10(12(19)16-7-11(14)18)17-13(20)9-4-3-5-15-9/h8-10,15H,3-7H2,1-2H3,(H2,14,18)(H,16,19)(H,17,20)/f/h16-17H,14H2 (InChI with fixed H layer), O=C(N)CNC(=O)C(NC(=O)C1NCCC1)CC(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018608
title: NMR data for 5-isopropyl-2-methyl-6-oxabicyclo[3.2.1]oct-2-ene , 6-oxabicyclo[3.2.1]oct-2-ene, 2-methyl-5-(1-methylethyl)- , InChI=1S/C11H18O/c1-8(2)11-5-4-9(3)10(6-11)7-12-11/h4,8,10H,5-7H2,1-3H3 (INChI), KRZRTBOGNYILKU-UHFFFAOYSA-N (InChI Key), InChI=1/C11H18O/c1-8(2)11-5-4-9(3)10(6-11)7-12-11/h4,8,10H,5-7H2,1-3H3 (InChI with fixed H layer), O1CC2C(=CCC1(C2)C(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018843
title: NMR data for methyl 1-oxo-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4-carboxylate , 1H-cyclopenta[c]furan-4-carboxylic acid, 3,3a,6,6a-tetrahydro-1-oxo-, methyl ester , InChI=1S/C9H10O4/c1-12-8(10)5-2-3-6-7(5)4-13-9(6)11/h2,6-7H,3-4H2,1H3 (INChI), WZOIHWCABWTGQY-UHFFFAOYSA-N (InChI Key), InChI=1/C9H10O4/c1-12-8(10)5-2-3-6-7(5)4-13-9(6)11/h2,6-7H,3-4H2,1H3 (InChI with fixed H layer), O=C(OC)C1=CCC2C(=O)OCC12 (SMILES)