cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10018147
title: NMR data for 2-nitrodifuro[2,3-b:2',3'-d]pyridine , difuro[2,3-b:2',3'-d]pyridine, 2-nitro- , InChI=1S/C9H4N2O4/c12-11(13)7-3-5-4-10-9-6(1-2-14-9)8(5)15-7/h1-4H (INChI), PYUWVVXPEHKMFL-UHFFFAOYSA-N (InChI Key), InChI=1/C9H4N2O4/c12-11(13)7-3-5-4-10-9-6(1-2-14-9)8(5)15-7/h1-4H (InChI with fixed H layer), O=[N+]([O-])c1oc2c(cnc3occc32)c1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016731
title: NMR data for 1,1-dimethoxy-2-(methylsulfinyl)ethane , ethane, 1,1-dimethoxy-2-(methylsulfinyl)- , InChI=1S/C5H12O3S/c1-7-5(8-2)4-9(3)6/h5H,4H2,1-3H3 (INChI), PJKSGWVYRQVQEW-UHFFFAOYSA-N (InChI Key), InChI=1/C5H12O3S/c1-7-5(8-2)4-9(3)6/h5H,4H2,1-3H3 (InChI with fixed H layer), O=S(C)CC(OC)OC (SMILES)
DOI: 10.18716/nmrshiftdb2/10018247
title: NMR data for 9-{2-O-[4-(4'-methyl-2,2'-bipyridin-4-yl)butyl]pentofuranosyl}-9H-purin-6-amine , 9H-purin-6-amine, 9-[2-O-[4-(4'-methyl[2,2'-bipyridin]-4-yl)butyl]pentofuranosyl]- , InChI=1S/C25H29N7O4/c1-15-5-7-27-17(10-15)18-11-16(6-8-28-18)4-2-3-9-35-22-21(34)19(12-33)36-25(22)32-14-31-20-23(26)29-13-30-24(20)32/h5-8,10-11,13-14,19,21-22,25,33-34H,2-4,9,12H2,1H3,(H2,26,29,30) (INChI), WQWUGUUALHTVHF-UHFFFAOYSA-N (InChI Key), InChI=1/C25H29N7O4/c1-15-5-7-27-17(10-15)18-11-16(6-8-28-18)4-2-3-9-35-22-21(34)19(12-33)36-25(22)32-14-31-20-23(26)29-13-30-24(20)32/h5-8,10-11,13-14,19,21-22,25,33-34H,2-4,9,12H2,1H3,(H2,26,29,30)/f/h26H2 (InChI with fixed H layer), OCC1OC(n2cnc3c(ncnc32)N)C(OCCCCc4ccnc(c4)-c5nccc(c5)C)C1O (SMILES)
DOI: 10.18716/nmrshiftdb2/10017789
title: NMR data for benzo[ghi]fluoranthene , benzo[ghi]fluoranthene , InChI=1S/C18H10/c1-3-11-7-9-13-10-8-12-4-2-6-15-14(5-1)16(11)18(13)17(12)15/h1-10H (INChI), YEIHPPOCKIHUQJ-UHFFFAOYSA-N (InChI Key), InChI=1/C18H10/c1-3-11-7-9-13-10-8-12-4-2-6-15-14(5-1)16(11)18(13)17(12)15/h1-10H (InChI with fixed H layer), c1cc2ccc3ccc4cccc5-c(c1)c2c3c45 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018348
title: NMR data for 2-amino-9-(2-S-methyl-2-thiopentofuranosyl)-1,9-dihydro-6H-purin-6-one , 6H-purin-6-one, 2-amino-1,9-dihydro-9-(2-S-methyl-2-thiopentofuranosyl)- , InChI=1S/C11H15N5O4S/c1-21-7-6(18)4(2-17)20-10(7)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19) (INChI), TZSRBFZZPDETLJ-UHFFFAOYSA-N (InChI Key), InChI=1/C11H15N5O4S/c1-21-7-6(18)4(2-17)20-10(7)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/f/h15H,12H2 (InChI with fixed H layer), O=C1NC(=Nc2c1ncn2C3OC(CO)C(O)C3SC)N (SMILES)
DOI: 10.18716/nmrshiftdb2/10015823
title: NMR data for tetracyclo[3.2.0.0~2,7~.0~4,6~]heptan-3-one , tetracyclo[3.2.0.0~2,7~.0~4,6~]heptan-3-one , InChI=1S/C7H6O/c8-7-5-1-2(5)4-3(1)6(4)7/h1-6H (INChI), BYUGRALWTPEHMX-UHFFFAOYSA-N (InChI Key), InChI=1/C7H6O/c8-7-5-1-2(5)4-3(1)6(4)7/h1-6H (InChI with fixed H layer), O=C1C2C3C2C4C1C34 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021850
title: NMR data for 2-[7-benzyl-6-hydroxy-8-(4-isopropyl-2-oxo-1,3-oxazolidin-3-yl)-8-oxooctyl]-1H-isoindole-1,3(2H)-dione , 2-oxazolidinone, 3-[8-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-3-hydroxy-1-oxo-2-(phenylmethyl)octyl]-4-(1-methylethyl)- , InChI=1S/C29H34N2O6/c1-19(2)24-18-37-29(36)31(24)28(35)23(17-20-11-5-3-6-12-20)25(32)15-7-4-10-16-30-26(33)21-13-8-9-14-22(21)27(30)34/h3,5-6,8-9,11-14,19,23-25,32H,4,7,10,15-18H2,1-2H3 (INChI), IROIGVPBOSXBAI-UHFFFAOYSA-N (InChI Key), InChI=1/C29H34N2O6/c1-19(2)24-18-37-29(36)31(24)28(35)23(17-20-11-5-3-6-12-20)25(32)15-7-4-10-16-30-26(33)21-13-8-9-14-22(21)27(30)34/h3,5-6,8-9,11-14,19,23-25,32H,4,7,10,15-18H2,1-2H3 (InChI with fixed H layer), O=C1OCC(N1C(=O)C(Cc2ccccc2)C(O)CCCCCN3C(=O)c4ccccc4C3=O)C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023527
title: NMR data for N-[(1E)-3,4-dihydronaphthalen-1(2H)-ylidene]butan-1-amine , 1-butanamine, N-[(1E)-3,4-dihydro-1(2H)-naphthalenylidene]- , InChI=1S/C14H19N/c1-2-3-11-15-14-10-6-8-12-7-4-5-9-13(12)14/h4-5,7,9H,2-3,6,8,10-11H2,1H3/b15-14+ (INChI), IXHUXFDJTMKZHQ-CCEZHUSRSA-N (InChI Key), InChI=1/C14H19N/c1-2-3-11-15-14-10-6-8-12-7-4-5-9-13(12)14/h4-5,7,9H,2-3,6,8,10-11H2,1H3/b15-14+ (InChI with fixed H layer), N(=C1c2ccccc2CCC1)CCCC (SMILES), C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])N=C1C([H])([H])C([H])([H])C([H])([H])C2=C1C([H])=C([H])C([H])=C2[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018889
title: NMR data for 3,5-dimethyl-2-(1-methylbutyl)-4-(phenylthio)-2,3-dihydrofuran , furan, 2,3-dihydro-3,5-dimethyl-2-(1-methylbutyl)-4-(phenylthio)- , InChI=1S/C17H24OS/c1-5-9-12(2)16-13(3)17(14(4)18-16)19-15-10-7-6-8-11-15/h6-8,10-13,16H,5,9H2,1-4H3 (INChI), NQENFOWWJBIXAT-UHFFFAOYSA-N (InChI Key), InChI=1/C17H24OS/c1-5-9-12(2)16-13(3)17(14(4)18-16)19-15-10-7-6-8-11-15/h6-8,10-13,16H,5,9H2,1-4H3 (InChI with fixed H layer), O1C(=C(Sc2ccccc2)C(C)C1C(C)CCC)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017725
title: NMR data for 5,8-dihydroxy-3-(4-hydroxybenzyl)-6,7-dimethoxy-2,3-dihydro-4H-chromen-4-one , 4H-1-benzopyran-4-one, 2,3-dihydro-5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy- , InChI=1S/C18H18O7/c1-23-17-14(21)12-13(20)10(7-9-3-5-11(19)6-4-9)8-25-16(12)15(22)18(17)24-2/h3-6,10,19,21-22H,7-8H2,1-2H3 (INChI), PGCPWPPPMWXCMG-UHFFFAOYSA-N (InChI Key), InChI=1/C18H18O7/c1-23-17-14(21)12-13(20)10(7-9-3-5-11(19)6-4-9)8-25-16(12)15(22)18(17)24-2/h3-6,10,19,21-22H,7-8H2,1-2H3 (InChI with fixed H layer), O=C1c2c(O)c(OC)c(OC)c(O)c2OCC1Cc3ccc(O)cc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017958
title: NMR data for 2-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-2-oxo-1-phenylethanol , 2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-ethanol, beta-oxo-alpha-phenyl- , InChI=1S/C14H15NO3/c16-13(10-4-2-1-3-5-10)14(17)15-11-6-8-12(18-15)9-7-11/h1-6,8,11-13,16H,7,9H2 (INChI), HKOOLPHQWXZFBF-UHFFFAOYSA-N (InChI Key), InChI=1/C14H15NO3/c16-13(10-4-2-1-3-5-10)14(17)15-11-6-8-12(18-15)9-7-11/h1-6,8,11-13,16H,7,9H2 (InChI with fixed H layer), O=C(N1OC2C=CC1CC2)C(O)c3ccccc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018973
title: NMR data for indeno[1,2,3-hi]chrysene , indeno[1,2,3-hi]chrysene , InChI=1S/C24H14/c1-2-7-16-15(6-1)12-13-19-21-11-5-10-20-17-8-3-4-9-18(17)23(24(20)21)14-22(16)19/h1-14H (INChI), LFGDHICYJIULAO-UHFFFAOYSA-N (InChI Key), InChI=1/C24H14/c1-2-7-16-15(6-1)12-13-19-21-11-5-10-20-17-8-3-4-9-18(17)23(24(20)21)14-22(16)19/h1-14H (InChI with fixed H layer), c1ccc2c(c1)ccc3c4cccc5-c6ccccc6-c(cc23)c54 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022065
title: NMR data for ethyl 6-O-[tert-butyl(diphenyl)silyl]-3,4-O-(1-methylethylidene)-1-thiohexopyranoside , hexopyranoside, ethyl 6-O-[(1,1-dimethylethyl)diphenylsilyl]-3,4-O-(1-methylethylidene)-1-thio- , InChI=1S/C27H38O5SSi/c1-7-33-25-22(28)24-23(31-27(5,6)32-24)21(30-25)18-29-34(26(2,3)4,19-14-10-8-11-15-19)20-16-12-9-13-17-20/h8-17,21-25,28H,7,18H2,1-6H3 (INChI), GLIHBQYNNXKQLM-UHFFFAOYSA-N (InChI Key), InChI=1/C27H38O5SSi/c1-7-33-25-22(28)24-23(31-27(5,6)32-24)21(30-25)18-29-34(26(2,3)4,19-14-10-8-11-15-19)20-16-12-9-13-17-20/h8-17,21-25,28H,7,18H2,1-6H3 (InChI with fixed H layer), OC1C(OC(CO[Si](c2ccccc2)(c3ccccc3)C(C)(C)C)C4OC(OC14)(C)C)SCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10015820
title: NMR data for bicyclo[2.2.1]hept-2-en-7-one , bicyclo[2.2.1]hept-2-en-7-one , InChI=1S/C7H8O/c8-7-5-1-2-6(7)4-3-5/h1-2,5-6H,3-4H2 (INChI), MFJNQSKGBMOIDF-UHFFFAOYSA-N (InChI Key), InChI=1/C7H8O/c8-7-5-1-2-6(7)4-3-5/h1-2,5-6H,3-4H2 (InChI with fixed H layer), O=C1C2C=CC1CC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022767
title: NMR data for benzyl 4-{(E)-2-[4-(dimethylamino)phenyl]vinyl}-3-[hydroxy(oxido)amino]benzoate , benzoic acid, 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-(hydroxyoxidoamino)-, phenylmethyl ester , InChI=1S/C24H22N2O4/c1-25(2)22-14-9-18(10-15-22)8-11-20-12-13-21(16-23(20)26(28)29)24(27)30-17-19-6-4-3-5-7-19/h3-16H,17H2,1-2H3/b11-8+ (INChI), DYXDQIBWWHUXOC-DHZHZOJOSA-N (InChI Key), InChI=1/C24H22N2O4/c1-25(2)22-14-9-18(10-15-22)8-11-20-12-13-21(16-23(20)26(28)29)24(27)30-17-19-6-4-3-5-7-19/h3-16H,17H2,1-2H3/b11-8+ (InChI with fixed H layer), O=C(OCc1ccccc1)c2ccc(C=Cc3ccc(cc3)N(C)C)c(c2)[N+](=O)[O-] (SMILES), C([H])([H])([H])N(C([H])([H])[H])C1=C([H])C([H])=C(C([H])=C([H])C2=C([H])C([H])=C(C([H])=C2[N+](=O)[O-])C(=O)OC([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])=C1[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018413
title: NMR data for (12E)-20-oxo-9,19-didehydro-5,6,7,8,9,10,11,14,15-decahydro-14:5,10-dicycloretinal , 2-oxiraneacetaldehyde, alpha-[2-(decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl)ethylidene]-, (alphaE)- , InChI=1S/C20H30O2/c1-14-6-9-18-19(2,3)10-5-11-20(18,4)16(14)8-7-15(12-21)17-13-22-17/h7,12,16-18H,1,5-6,8-11,13H2,2-4H3/b15-7- (INChI), VZOCRPSYJHCMSB-CHHVJCJISA-N (InChI Key), InChI=1/C20H30O2/c1-14-6-9-18-19(2,3)10-5-11-20(18,4)16(14)8-7-15(12-21)17-13-22-17/h7,12,16-18H,1,5-6,8-11,13H2,2-4H3/b15-7- (InChI with fixed H layer), O=CC(=CCC1C(=C)CCC2C(C)(C)CCCC12C)C3OC3 (SMILES), C([H])([H])=C1C([H])([H])C([H])([H])C2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C1([H])C([H])([H])C([H])=C(C([H])=O)C3([H])C([H])([H])O3 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10022950
title: NMR data for 3-tert-butyldihydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazol-5-one , 1H,3H,5H-thiazolo[3,4-c]oxazol-5-one, 3-(1,1-dimethylethyl)dihydro- , InChI=1S/C9H15NO2S/c1-9(2,3)7-10-6(4-12-7)5-13-8(10)11/h6-7H,4-5H2,1-3H3 (INChI), CIHOBJVPLZBABZ-UHFFFAOYSA-N (InChI Key), InChI=1/C9H15NO2S/c1-9(2,3)7-10-6(4-12-7)5-13-8(10)11/h6-7H,4-5H2,1-3H3 (InChI with fixed H layer), O=C1SCC2N1C(OC2)C(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018465
title: NMR data for (5E)-4,8-dibromo-3,7-dichloro-3,7-dimethylocta-1,5-diene , 1,5-octadiene, 4,8-dibromo-3,7-dichloro-3,7-dimethyl-, (5E)- , InChI=1S/C10H14Br2Cl2/c1-4-10(3,14)8(12)5-6-9(2,13)7-11/h4-6,8H,1,7H2,2-3H3/b6-5+ (INChI), GMRISVPDHRWESB-AATRIKPKSA-N (InChI Key), InChI=1/C10H14Br2Cl2/c1-4-10(3,14)8(12)5-6-9(2,13)7-11/h4-6,8H,1,7H2,2-3H3/b6-5+ (InChI with fixed H layer), ClC(C=CC(Br)C(Cl)(C=C)C)(C)CBr (SMILES), C([H])([H])=C([H])C(C([H])([H])[H])(C([H])(C([H])=C([H])C(C([H])([H])[H])(C([H])([H])Br)Cl)Br)Cl (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10022954
title: NMR data for diethyl [(2Z)-2-(3-hydroxy-3-isopropyl[1,3]thiazolo[3,2-a]benzimidazol-2(3H)-ylidene)ethyl]phosphonate , phosphonic acid, [(2Z)-2-[3-hydroxy-3-(1-methylethyl)thiazolo[3,2-a]benzimidazol-2(3H)-ylidene]ethyl]-, diethyl ester , InChI=1S/C18H25N2O4PS/c1-5-23-25(22,24-6-2)12-11-16-18(21,13(3)4)20-15-10-8-7-9-14(15)19-17(20)26-16/h7-11,13,21H,5-6,12H2,1-4H3/b16-11- (INChI), LDFYTWCCTLLDEO-WJDWOHSUSA-N (InChI Key), InChI=1/C18H25N2O4PS/c1-5-23-25(22,24-6-2)12-11-16-18(21,13(3)4)20-15-10-8-7-9-14(15)19-17(20)26-16/h7-11,13,21H,5-6,12H2,1-4H3/b16-11- (InChI with fixed H layer), O=P(OCC)(OCC)CC=C1Sc2nc3ccccc3n2C1(O)C(C)C (SMILES), C([H])([H])([H])C([H])([H])OP(=O)(C([H])([H])C([H])=C1C(C([H])(C([H])([H])[H])C([H])([H])[H])(N2C3=C(C([H])=C([H])C([H])=C3[H])N=C2S1)O[H])OC([H])([H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016196
title: NMR data for 2,3,4,4a,5,6,7,8-octahydroquinoline , quinoline, 2,3,4,4a,5,6,7,8-octahydro- , InChI=1S/C9H15N/c1-2-6-9-8(4-1)5-3-7-10-9/h8H,1-7H2 (INChI), CHNGBZJSFRNNKJ-UHFFFAOYSA-N (InChI Key), InChI=1/C9H15N/c1-2-6-9-8(4-1)5-3-7-10-9/h8H,1-7H2 (InChI with fixed H layer), N1=C2CCCCC2CCC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018403
title: NMR data for (6E)-3,4,5-trihydroxy-N-(6-hydroxy-1-methyl-2-oxoazepan-3-yl)-2-methoxy-8-methylnon-6-enamide (non-preferred name) , 2-butenoic acid, 2-methyl-, (2E)-3-(4-methoxyphenyl)-2-propenyl ester, (2Z)- , InChI=1S/C18H32N2O7/c1-10(2)5-8-13(22)14(23)15(24)16(27-4)17(25)19-12-7-6-11(21)9-20(3)18(12)26/h5,8,10-16,21-24H,6-7,9H2,1-4H3,(H,19,25)/b8-5+ (INChI), PKRBZXVKAMNZBZ-VMPITWQZSA-N (InChI Key), InChI=1/C18H32N2O7/c1-10(2)5-8-13(22)14(23)15(24)16(27-4)17(25)19-12-7-6-11(21)9-20(3)18(12)26/h5,8,10-16,21-24H,6-7,9H2,1-4H3,(H,19,25)/b8-5+/f/h19H (InChI with fixed H layer), O=C(NC1C(=O)N(C)CC(O)CC1)C(OC)C(O)C(O)C(O)C=CC(C)C (SMILES), C([H])([H])([H])C([H])(C([H])([H])[H])C([H])=C([H])C([H])(C([H])(C([H])(C([H])(C(=O)N([H])C1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])N(C([H])([H])[H])C1=O)O[H])OC([H])([H])[H])O[H])O[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018958
title: NMR data for rel-(5R,11R)-2,3,8,9-tetramethoxy-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene , dibenzo[a,e]cycloocten-5,11-imine, 5,6,11,12-tetrahydro-2,3,8,9-tetramethoxy-, (5R,11R)- , InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3 (INChI), SRSPZLZVGPJHJH-UHFFFAOYSA-N (InChI Key), InChI=1/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3 (InChI with fixed H layer), O(c1cc2c(cc1OC)C3NC(c4cc(OC)c(OC)cc4C3)C2)C (SMILES), C([H])([H])([H])OC1=C([H])C2=C(C([H])=C1OC([H])([H])[H])C3([H])C([H])([H])C4=C(C([H])=C(C(=C4[H])OC([H])([H])[H])OC([H])([H])[H])C([H])(C2([H])[H])N3[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10023801
title: NMR data for 1-[5-({[tert-butyl(dimethyl)silyl]oxy}methyl)tetrahydrofuran-2-yl]-4,6-dichloro-1H-pyrrolo[3,2-c]pyridine , 1H-pyrrolo[3,2-c]pyridine, 4,6-dichloro-1-[5-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]tetrahydro-2-furanyl]- , InChI=1S/C18H26Cl2N2O2Si/c1-18(2,3)25(4,5)23-11-12-6-7-16(24-12)22-9-8-13-14(22)10-15(19)21-17(13)20/h8-10,12,16H,6-7,11H2,1-5H3 (INChI), ASPWRANULXFAJW-UHFFFAOYSA-N (InChI Key), InChI=1/C18H26Cl2N2O2Si/c1-18(2,3)25(4,5)23-11-12-6-7-16(24-12)22-9-8-13-14(22)10-15(19)21-17(13)20/h8-10,12,16H,6-7,11H2,1-5H3 (InChI with fixed H layer), Clc1nc(Cl)c2ccn(c2c1)C3OC(CO[Si](C)(C)C(C)(C)C)CC3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018726
title: NMR data for 8-chloro-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one , 4H-1-benzopyran-4-one, 8-chloro-2,3-dihydro-5,7-dimethoxy-2-(4-methoxyphenyl)- , InChI=1S/C18H17ClO5/c1-21-11-6-4-10(5-7-11)13-8-12(20)16-14(22-2)9-15(23-3)17(19)18(16)24-13/h4-7,9,13H,8H2,1-3H3 (INChI), DJWIDKNLVWOFAS-UHFFFAOYSA-N (InChI Key), InChI=1/C18H17ClO5/c1-21-11-6-4-10(5-7-11)13-8-12(20)16-14(22-2)9-15(23-3)17(19)18(16)24-13/h4-7,9,13H,8H2,1-3H3 (InChI with fixed H layer), O=C1c2c(OC)cc(OC)c(Cl)c2OC(c3ccc(OC)cc3)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018061
title: NMR data for 1,9-dimethyl-1,6-dihydropyrazolo[4,3-c]phenothiazine , pyrazolo[4,3-c]phenothiazine, 1,6-dihydro-1,9-dimethyl- , InChI=1S/C15H13N3S/c1-9-3-5-11-13(7-9)19-15-12(17-11)6-4-10-8-16-18(2)14(10)15/h3-8,17H,1-2H3 (INChI), YIBWSTWICHPDNC-UHFFFAOYSA-N (InChI Key), InChI=1/C15H13N3S/c1-9-3-5-11-13(7-9)19-15-12(17-11)6-4-10-8-16-18(2)14(10)15/h3-8,17H,1-2H3 (InChI with fixed H layer), n1cc2ccc3Nc4ccc(cc4Sc3c2n1C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018192
title: NMR data for 2-methyl-5-{2-methyl-3-[(4-{2-[(3-methylbut-2-enoyl)amino]ethyl}phenoxy)methyl]oxiran-2-yl}pentane-2,3-diyl diacetate (non-preferred name) , nonitol, 1,7:6,9-dianhydro-3,5-dibromo-9-C-(3-bromo-1,2-propadienyl)-1-C-(1-bromopropyl)-2,3,5,8-tetradeoxy- , InChI=1S/C27H39NO7/c1-18(2)16-25(31)28-15-13-21-8-10-22(11-9-21)32-17-24-27(7,35-24)14-12-23(33-19(3)29)26(5,6)34-20(4)30/h8-11,16,23-24H,12-15,17H2,1-7H3,(H,28,31) (INChI), KKYDPPWGPQTTKD-UHFFFAOYSA-N (InChI Key), InChI=1/C27H39NO7/c1-18(2)16-25(31)28-15-13-21-8-10-22(11-9-21)32-17-24-27(7,35-24)14-12-23(33-19(3)29)26(5,6)34-20(4)30/h8-11,16,23-24H,12-15,17H2,1-7H3,(H,28,31)/f/h28H (InChI with fixed H layer), O=C(OC(CCC1(OC1COc2ccc(cc2)CCNC(=O)C=C(C)C)C)C(OC(=O)C)(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023597
title: NMR data for 2-[((4E)-8-{[tert-butyl(dimethyl)silyl]oxy}-7-methoxy-2,4,6-trimethylnon-4-en-1-yl)sulfonyl]-1,3-benzothiazole , benzothiazole, 2-[[(2S,4E)-8-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-7-methoxy-2,4,6-trimethyl-4-nonenyl]sulfonyl]- , InChI=1S/C26H43NO4S2Si/c1-18(16-20(3)24(30-8)21(4)31-34(9,10)26(5,6)7)15-19(2)17-33(28,29)25-27-22-13-11-12-14-23(22)32-25/h11-14,16,19-21,24H,15,17H2,1-10H3/b18-16+/t19-,20?,21?,24?/m0/s1 (INChI), KJWAUKJZAYDFPM-YGLMUKTESA-N (InChI Key), InChI=1/C26H43NO4S2Si/c1-18(16-20(3)24(30-8)21(4)31-34(9,10)26(5,6)7)15-19(2)17-33(28,29)25-27-22-13-11-12-14-23(22)32-25/h11-14,16,19-21,24H,15,17H2,1-10H3/b18-16+/t19-,20?,21?,24?/m0/s1 (InChI with fixed H layer), O=S(=O)(c1nc2ccccc2s1)CC(C)CC(=CC(C)C(OC)C(O[Si](C)(C)C(C)(C)C)C)C (SMILES), C([H])([H])([H])C(=C([H])C([H])(C([H])([H])[H])C([H])(C([H])(C([H])([H])[H])O[Si](C([H])([H])[H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])S(=O)(=O)C1=NC2=C(C([H])=C([H])C([H])=C2[H])S1 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017954
title: NMR data for 3-{[2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-2-oxa-3-azabicyclo[2.2.2]oct-5-ene , 2-oxa-3-azabicyclo[2.2.2]oct-5-ene, 3-[[2-(methoxymethyl)-1-pyrrolidinyl]carbonyl]- , InChI=1S/C13H20N2O3/c1-17-9-11-3-2-8-14(11)13(16)15-10-4-6-12(18-15)7-5-10/h4,6,10-12H,2-3,5,7-9H2,1H3 (INChI), WSRXUIWJZIPXOI-UHFFFAOYSA-N (InChI Key), InChI=1/C13H20N2O3/c1-17-9-11-3-2-8-14(11)13(16)15-10-4-6-12(18-15)7-5-10/h4,6,10-12H,2-3,5,7-9H2,1H3 (InChI with fixed H layer), O=C(N1OC2C=CC1CC2)N3CCCC3COC (SMILES)
DOI: 10.18716/nmrshiftdb2/10017822
title: NMR data for 2-(hexopyranosyloxy)-3-(phenylthio)propanoic acid , propanoic acid, 2-(hexopyranosyloxy)-3-(phenylthio)- , InChI=1S/C15H20O8S/c16-6-9-11(17)12(18)13(19)15(22-9)23-10(14(20)21)7-24-8-4-2-1-3-5-8/h1-5,9-13,15-19H,6-7H2,(H,20,21) (INChI), RZOWLGIDWJOWFJ-UHFFFAOYSA-N (InChI Key), InChI=1/C15H20O8S/c16-6-9-11(17)12(18)13(19)15(22-9)23-10(14(20)21)7-24-8-4-2-1-3-5-8/h1-5,9-13,15-19H,6-7H2,(H,20,21)/f/h20H (InChI with fixed H layer), O=C(O)C(OC1OC(CO)C(O)C(O)C1O)CSc2ccccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017153
title: NMR data for N-[(1E)-phenylmethylene]methanaminium , methanaminium, N-[(1E)-phenylmethylene]- , InChI=1S/C8H9N/c1-9-7-8-5-3-2-4-6-8/h2-7H,1H3/p+1/b9-7+ (INChI), HXTGGPKOEKKUQO-VQHVLOKHSA-O (InChI Key), InChI=1/C8H9N/c1-9-7-8-5-3-2-4-6-8/h2-7H,1H3/p+1/b9-7+/fC8H10N/h9H/q+1 (InChI with fixed H layer), c1ccc(cc1)C=[NH+]C (SMILES), C([H])([H])([H])[N+]([H])=C([H])C1=C([H])C([H])=C([H])C([H])=C1[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018872
title: NMR data for rel-(2R,3R)-9-ethoxy-3-[(E)-2-ethoxyvinyl]-1-ethyl-2-methyl-3,7-diphenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[h]indole , 1H-cyclopent[h]indole, 9-ethoxy-3-[(E)-2-ethoxyethenyl]-1-ethyl-2,3,3a,4,5,6-hexahydro-2-methyl-3,7-diphenyl-, (2R,3R)- , InChI=1S/C32H39NO2/c1-5-33-24(4)31(21-22-34-6-2,26-17-12-9-13-18-26)29-20-14-19-28-27(25-15-10-8-11-16-25)23-30(35-7-3)32(28,29)33/h8-13,15-18,21-24,29H,5-7,14,19-20H2,1-4H3/b22-21+/t24-,29?,31-,32?/m1/s1 (INChI), ZEPLCPGUMMJLGZ-LZQXAVQESA-N (InChI Key), InChI=1/C32H39NO2/c1-5-33-24(4)31(21-22-34-6-2,26-17-12-9-13-18-26)29-20-14-19-28-27(25-15-10-8-11-16-25)23-30(35-7-3)32(28,29)33/h8-13,15-18,21-24,29H,5-7,14,19-20H2,1-4H3/b22-21+/t24-,29?,31-,32?/m1/s1 (InChI with fixed H layer), O(C=CC1(c2ccccc2)C(N(CC)C34C(OCC)=CC(c5ccccc5)=C4CCCC13)C)CC (SMILES), C([H])([H])([H])C([H])([H])N1C([H])(C([H])([H])[H])C(C([H])=C([H])OC([H])([H])C([H])([H])[H])(C2=C([H])C([H])=C([H])C([H])=C2[H])C3([H])C([H])([H])C([H])([H])C([H])([H])C4=C(C([H])=C(C431)OC([H])([H])C([H])([H])[H])C5=C([H])C([H])=C([H])C([H])=C5[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018588
title: NMR data for octahydroquinoline-2,6-dione , 2,6-quinolinedione, octahydro- , InChI=1S/C9H13NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h6,8H,1-5H2,(H,10,12) (INChI), RZRJOXZONQZTRE-UHFFFAOYSA-N (InChI Key), InChI=1/C9H13NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h6,8H,1-5H2,(H,10,12)/f/h10H (InChI with fixed H layer), O=C1NC2CCC(=O)CC2CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022374
title: NMR data for methyl (1,9-dioxooctahydro-8H-furo[3',4':4,5]isoxazolo[2,3-a]pyrazin-8-yl)acetate , 8H-furo[3',4':4,5]isoxazolo[2,3-a]pyrazine-8-acetic acid, octahydro-1,9-dioxo-, methyl ester , InChI=1S/C11H14N2O6/c1-17-7(14)4-12-2-3-13-9(10(12)15)8-6(19-13)5-18-11(8)16/h6,8-9H,2-5H2,1H3 (INChI), DLJLLAJBNTWYIV-UHFFFAOYSA-N (InChI Key), InChI=1/C11H14N2O6/c1-17-7(14)4-12-2-3-13-9(10(12)15)8-6(19-13)5-18-11(8)16/h6,8-9H,2-5H2,1H3 (InChI with fixed H layer), O=C(OC)CN1C(=O)C2N(OC3COC(=O)C32)CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023267
title: NMR data for 1,3-dimethyl-1H-indene , 1H-indene, 1,3-dimethyl- , InChI=1S/C11H12/c1-8-7-9(2)11-6-4-3-5-10(8)11/h3-8H,1-2H3 (INChI), DZTYCPNBSJZKSS-UHFFFAOYSA-N (InChI Key), InChI=1/C11H12/c1-8-7-9(2)11-6-4-3-5-10(8)11/h3-8H,1-2H3 (InChI with fixed H layer), c1ccc2c(c1)C(=CC2C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017737
title: NMR data for pimara-8,15-diene-3,18-diol , 1-phenanthrenemethanol, 7-ethenyl-1,2,3,4,4a,5,6,7,8,9,10,10a-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/h5,16-17,21-22H,1,6-13H2,2-4H3 (INChI), BKFXQSFQHZDNSM-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/h5,16-17,21-22H,1,6-13H2,2-4H3 (InChI with fixed H layer), OCC1(C)C(O)CCC2(C3=C(CCC21)CC(C=C)(C)CC3)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018205
title: NMR data for ethyl 1-benzyl-5-methoxy-2-oxo-1,2-dihydropyrrolo[4,3,2-ij]isoquinoline-7-carboxylate , pyrrolo[4,3,2-ij]isoquinoline-7-carboxylic acid, 1,2-dihydro-5-methoxy-2-oxo-1-(phenylmethyl)-, ethyl ester , InChI=1S/C21H18N2O4/c1-3-27-21(25)16-11-15-17(26-2)10-9-14-18(15)19(22-16)23(20(14)24)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3 (INChI), DOADYHMMVPNGQB-UHFFFAOYSA-N (InChI Key), InChI=1/C21H18N2O4/c1-3-27-21(25)16-11-15-17(26-2)10-9-14-18(15)19(22-16)23(20(14)24)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3 (InChI with fixed H layer), O=C(OCC)c1nc2c3c(ccc(OC)c3c1)C(=O)N2Cc4ccccc4 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016150
title: NMR data for 2,8,9-trioxa-1-phosphatricyclo[3.3.1.1~3,7~]decane , 2,8,9-trioxa-1-phosphatricyclo[3.3.1.1~3,7~]decane , InChI=1S/C6H9O3P/c1-4-2-6-3-5(1)8-10(7-4)9-6/h4-6H,1-3H2 (INChI), ITRBZCAAXSQYAV-UHFFFAOYSA-N (InChI Key), InChI=1/C6H9O3P/c1-4-2-6-3-5(1)8-10(7-4)9-6/h4-6H,1-3H2 (InChI with fixed H layer), O1P2OC3CC1CC(O2)C3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018622
title: NMR data for 2,3-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolin-9-ol , 6H-dibenzo[a,g]quinolizin-9-ol, 5,8,13,13a-tetrahydro-2,3-dimethoxy- , InChI=1S/C19H21NO3/c1-22-18-9-13-6-7-20-11-15-12(4-3-5-17(15)21)8-16(20)14(13)10-19(18)23-2/h3-5,9-10,16,21H,6-8,11H2,1-2H3 (INChI), XKNMIHNJUPYBAQ-UHFFFAOYSA-N (InChI Key), InChI=1/C19H21NO3/c1-22-18-9-13-6-7-20-11-15-12(4-3-5-17(15)21)8-16(20)14(13)10-19(18)23-2/h3-5,9-10,16,21H,6-8,11H2,1-2H3 (InChI with fixed H layer), Oc1cccc2c1CN3CCc4cc(OC)c(OC)cc4C3C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018010
title: NMR data for (2Z)-4-{[2-hydroxy-1-(2-methoxy-6-methylphenyl)ethyl]amino}-4-oxobut-2-enoic acid , 2-butenoic acid, 4-[[2-hydroxy-1-(2-methoxy-6-methylphenyl)ethyl]amino]-4-oxo-, (2Z)- , InChI=1S/C14H17NO5/c1-9-4-3-5-11(20-2)14(9)10(8-16)15-12(17)6-7-13(18)19/h3-7,10,16H,8H2,1-2H3,(H,15,17)(H,18,19)/b7-6- (INChI), IFLQLTRTURYZNO-SREVYHEPSA-N (InChI Key), InChI=1/C14H17NO5/c1-9-4-3-5-11(20-2)14(9)10(8-16)15-12(17)6-7-13(18)19/h3-7,10,16H,8H2,1-2H3,(H,15,17)(H,18,19)/b7-6-/f/h15,18H (InChI with fixed H layer), O=C(O)C=CC(=O)NC(c1c(OC)cccc1C)CO (SMILES), C([H])([H])([H])C1=C([H])C([H])=C([H])C(=C1C([H])(C([H])([H])O[H])N([H])C(=O)C([H])=C([H])C(=O)O[H])OC([H])([H])[H] (chiral SMILES)
DOI: 10.5281/zenodo.4651307
title: Unemployment in Moscow

description: <pre>The number of unemployed Muscovites and the number of Muscovites receiving unemployment benefits, by sex.</pre>
DOI: 10.18716/nmrshiftdb2/10016138
title: NMR data for 8-methyl-8-azabicyclo[3.2.1]octane , 8-azabicyclo[3.2.1]octane, 8-methyl- , InChI=1S/C8H15N/c1-9-7-3-2-4-8(9)6-5-7/h7-8H,2-6H2,1H3 (INChI), XLRPYZSEQKXZAA-UHFFFAOYSA-N (InChI Key), InChI=1/C8H15N/c1-9-7-3-2-4-8(9)6-5-7/h7-8H,2-6H2,1H3 (InChI with fixed H layer), N1(C)C2CCCC1CC2 (SMILES)
DOI: 10.5281/zenodo.4651306
title: Unemployment in Moscow

description: <pre>The number of unemployed Muscovites and the number of Muscovites receiving unemployment benefits, by sex.</pre>