小分子和化合物库
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硝基四氢萘CAS号: 50656-78-5分子式: C24H30O7 分子量: 430.49IUPAC Name: (5R,6S,7S)-5-(3,4-dimethoxyphenyl)-4-methoxy-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxoleSMILES: COCC1CC2=CC3=C(C(=C2C(C1COC)C4=CC(=C(C=C4)OC)OC)OC)OCO3InChIKey: LHQDZANQXMRHIV-LZJOCLMNSA-NInChI: 1S/C24H30O7/c1-25-11-16-8-15-10-20-23(31-13-30-20)24(29-5)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3/t16-,17-,21+/m1/s1
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硬果酸CAS号: 5956-06-9分子式: C15H24O4 分子量: 268.35IUPAC Name: (3R)-3-[(1S,4R)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acidSMILES: CC1CCC(CC1=O)(C(C)CC(=O)O)C(=O)C(C)CInChIKey: ZIOCYJNRYIRTQD-HFAKWTLXSA-NInChI: 1S/C15H24O4/c1-9(2)14(19)15(11(4)7-13(17)18)6-5-10(3)12(16)8-15/h9-11H,5-8H2,1-4H3,(H,17,18)/t10-,11-,15+/m1/s1
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穆匹酰胺CAS号: 66648-43-9分子式: C18H19NO4 分子量: 313.35IUPAC Name: (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamideSMILES: COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)OInChIKey: NPNNKDMSXVRADT-WEVVVXLNSA-NInChI: 1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+
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穆拉隆金CAS号: 53011-72-6分子式: C15H14O4 分子量: 258.27IUPAC Name: 2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-2-enalSMILES: CC(=C(C=O)C1=C(C=CC2=C1OC(=O)C=C2)OC)CInChIKey: PBAZKMWQUBDDLZ-UHFFFAOYSA-NInChI: 1S/C15H14O4/c1-9(2)11(8-16)14-12(18-3)6-4-10-5-7-13(17)19-15(10)14/h4-8H,1-3H3
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糖苷CAS号: 14215-86-2 Compound CID : 161036分子式: C16H22O9 分子量: 358.34IUPAC Name: (3S,4R,4aS)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-oneSMILES: C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OInChIKey: VSJGJMKGNMDJCI-ZASXJUAOSA-NInChI: 1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1
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红木甙CCAS号: 39491-37-7分子式: C38H58O12 分子量: 706.86IUPAC Name: See moreSMILES: CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC18CCC(=C)CO8InChIKey: URTQATADKAKTAX-RFJPXPNDSA-NInChI: See more
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维普赛德CAS号: 50932-20-2 Compound CID : 12000799分子式: C22H26O13 分子量: 498.43IUPAC Name: [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3,4-dihydroxybenzoateSMILES: C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)OInChIKey: DBUOUVZMYWYRRI-YWEKDMGLSA-NInChI: See more
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维罗尼考苷CAS号: 50981-09-4 Compound CID : 13848081分子式: C22H26O11 分子量: 466.44IUPAC Name: [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] benzoateSMILES: C1=CC=C(C=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)OInChIKey: GOHHRVCULPSXEU-RWORTQBESA-NInChI: 1S/C22H26O11/c23-8-12-14(25)15(26)16(27)21(30-12)32-20-13-11(6-7-29-20)17(18-22(13,9-24)33-18)31-19(28)10-4-2-1-3-5-10/h1-7,11-18,20-21,23-27H,8-9H2/t11-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1
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维那丁分子式: C21H24O7 分子量: 388.41IUPAC Name: [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2R)-2-methylbutanoateSMILES: CCC(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CInChIKey: GVBNSPFBYXGREE-CXWAGAITSA-NInChI: 1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11-,18-,19-/m1/s1
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罗根酸CAS号: 22255-40-9分子式: C16H24O10 分子量: 376.36IUPAC Name: (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acidSMILES: CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)OInChIKey: JNNGEAWILNVFFD-CDJYTOATSA-NInChI: 1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1
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聚半乳糖苷ACAS号: 914111-18-5 Compound CID : 133556549分子式: C19H26O11 分子量: 430.4IUPAC Name: [(2S,3S,4R,5S,6R)-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoateSMILES: C1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)COC(=O)C3=CC=CC=C3)O)O)OInChIKey: RXRSNDCGNOOFLH-PZRMXHSFSA-NInChI: 1S/C19H26O11/c20-6-10-13(21)14(22)11(7-27-10)29-19-17(25)16(24)15(23)12(30-19)8-28-18(26)9-4-2-1-3-5-9/h1-5,10-17,19-25H,6-8H2/t10-,11+,12-,13-,14-,15+,16+,17-,19+/m0/s1
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