小分子和化合物库
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壳三糖三盐酸盐CAS号: 41708-93-4 Compound CID : 121978分子式: C18H35N3O13•3HCl 分子量: 610.86IUPAC Name: (2R,3R,4S,5R)-2-amino-4-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexanalSMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)N)OC(C(CO)O)C(C(C=O)N)O)CO)N)O)O)OInChIKey: HBAVVSYNWHLVDB-UDAFUQIYSA-NInChI: 1S/C18H35N3O13/c19-5(1-22)11(27)15(6(26)2-23)33-18-10(21)14(30)16(8(4-25)32-18)34-17-9(20)13(29)12(28)7(3-24)31-17/h1,5-18,23-30H,2-4,19-21H2/t5-,6+,7+,8+,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-/m0/s1
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阿魏酸松柏酯CAS号: 63644-62-2分子式: C20H20O6 分子量: 356.38IUPAC Name: [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateSMILES: COC1=C(C=CC(=C1)C=CCOC(=O)C=CC2=CC(=C(C=C2)O)OC)OInChIKey: PGLIMMMHQDNVRS-YZQQHVNFSA-NInChI: 1S/C20H20O6/c1-24-18-12-14(5-8-16(18)21)4-3-11-26-20(23)10-7-15-6-9-17(22)19(13-15)25-2/h3-10,12-13,21-22H,11H2,1-2H3/b4-3+,10-7+
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GSK 626616,DYRK抑制剂CAS号: 1025821-33-3分子式: C18H10Cl2N4OS 分子量: 401.27IUPAC Name: (5Z)-2-(2,6-dichlorophenyl)imino-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-4-oneSMILES: C1=CC(=C(C(=C1)Cl)N=C2NC(=O)C(=CC3=CC4=NC=CN=C4C=C3)S2)ClInChIKey: RJPNRXFBYZVRIB-DHDCSXOGSA-NInChI: 1S/C18H10Cl2N4OS/c19-11-2-1-3-12(20)16(11)23-18-24-17(25)15(26-18)9-10-4-5-13-14(8-10)22-7-6-21-13/h1-9H,(H,23,24,25)/b15-9-
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异乌药内酯CAS号: 728-61-0分子式: C15H16O3 分子量: 244.29IUPAC Name: (1R,8E)-3,8-dimethyl-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-13-oneSMILES: CC1=CCCC2=CC(C3=C(C1)OC=C3C)OC2=OInChIKey: LWCKQMHMTSRRAA-QGQQYVBWSA-NInChI: 1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h4,7-8,13H,3,5-6H2,1-2H3/b9-4+/t13-/m1/s1
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10-甲氧基喜树碱CAS号: 19685-10-0分子式: C21H18N2O5 分子量: 378.38IUPAC Name: (19S)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dioneSMILES: CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)OC)OInChIKey: KLFJSYOEEYWQMR-NRFANRHFSA-NInChI: 1S/C21H18N2O5/c1-3-21(26)15-8-17-18-12(6-11-7-13(27-2)4-5-16(11)22-18)9-23(17)19(24)14(15)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m0/s1
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莫诺苷CAS号: 25406-64-8分子式: C17H26O11 分子量: 406.38IUPAC Name: methyl (1S,3R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylateSMILES: CC1C2C(CC(O1)O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OCInChIKey: YTZSBJLNMIQROD-SFBCHFHNSA-NInChI: 1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9+,10+,11+,12+,13-,14+,16-,17-/m0/s1
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氯化锦葵素CAS号: 643-84-5分子式: C17H15O7•Cl 分子量: 331.303545IUPAC Name: 2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol;chlorideSMILES: COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O.[Cl-]InChIKey: KQIKOUUKQBTQBE-UHFFFAOYSA-NInChI: 1S/C17H14O7.ClH/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17;/h3-7H,1-2H3,(H3-,18,19,20,21);1H
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2”-O-没食子酰基金丝桃苷CAS号: 53209-27-1分子式: C28H24O16 分子量: 616.48IUPAC Name: [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoateSMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)OInChIKey: PXGWEUQZDRUMRE-UNZYZCBSSA-NInChI: See more
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胡椒碱CAS号: 7780-20-3分子式: C17H19NO3 分子量: 285.37IUPAC Name: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-oneSMILES: C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3InChIKey: MXXWOMGUGJBKIW-YPCIICBESA-NInChI: 1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
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