小分子和化合物库
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三半乳糖醛酸分子式: C18H26O19 分子量: 546.39IUPAC Name: (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(1S,2R,3R,4R)-1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acidSMILES: C(=O)C(C(C(C(C(=O)O)O)OC1C(C(C(C(O1)C(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O)O)OInChIKey: FMNDXLWVYMQMHF-XKLWFNJZSA-NInChI: See more
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氯化天竺葵色素苷分子式: C27H31ClO15 分子量: 630.98IUPAC Name: (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chlorideSMILES: C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O.[Cl-]InChIKey: DIRROHKULXIUCB-DHJOXOLYSA-NInChI: See more
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6-硫代磷酸分子式: C10H13N4O7PS 分子量: 364.27IUPAC Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphateSMILES: C1=NC(=S)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)OInChIKey: ZKRFOXLVOKTUTA-KQYNXXCUSA-NInChI: 1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1
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AH23848半钙盐CAS号: 81496-19-7分子式: C29H34NO5 · 0.5 Ca 分子量: 496.62IUPAC Name: (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acidSMILES: C1COCCN1C2C(C(CC2=O)OCC3=CC=C(C=C3)C4=CC=CC=C4)CCC=CCCC(=O)OInChIKey: IOFUFYLETVNNRF-OSAZKUMMSA-NInChI: 1S/C29H35NO5/c31-26-20-27(35-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-34-19-17-30/h1-5,8-9,12-15,25,27,29H,6-7,10-11,16-21H2,(H,32,33)/b2-1-/t25-,27-,29+/m0/s1
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Aurora Kinase Inhibitor IICAS号: 331770-21-9分子式: C23H20N4O3 分子量: 400.4IUPAC Name: N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzamideSMILES: COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4)OCInChIKey: IMYVCWQAHSYYOO-UHFFFAOYSA-NInChI: 1S/C23H20N4O3/c1-29-20-12-18-19(13-21(20)30-2)24-14-25-22(18)26-16-8-10-17(11-9-16)27-23(28)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,27,28)(H,24,25,26)
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Calpain Inhibitor XIICAS号: 181769-57-3分子式: C26H34N4O5 分子量: 482.57IUPAC Name: benzyl N-[1-[[1,2-dioxo-1-(pyridin-2-ylmethylamino)hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamateSMILES: CCCC(C(=O)C(=O)NCC1=CC=CC=N1)NC(=O)C(CC(C)C)NC(=O)OCC2=CC=CC=C2InChIKey: PLVWMBFPIAQRHK-UHFFFAOYSA-NInChI: 1S/C26H34N4O5/c1-4-10-21(23(31)25(33)28-16-20-13-8-9-14-27-20)29-24(32)22(15-18(2)3)30-26(34)35-17-19-11-6-5-7-12-19/h5-9,11-14,18,21-22H,4,10,15-17H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)
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D-果糖-1-磷酸二钠盐CAS号: 71662-09-4 Compound CID : 117751分子式: C6H11Na2O9P 分子量: 304.10IUPAC Name: disodium;[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] phosphateSMILES: C(C(C(C(C(=O)COP(=O)([O-])[O-])O)O)O)O.[Na+].[Na+]InChIKey: ZWRAEINUXILZBD-ABICQQBESA-LInChI: 1S/C6H13O9P.2Na/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;;/h3,5-8,10-11H,1-2H2,(H2,12,13,14);;/q;2*+1/p-2/t3-,5-,6-;;/m1../s1
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β-甲基巴豆酰基辅酶A锂盐CAS号: 108347-83-7 Compound CID : 16219611分子式: C26H42N7O17P3S•xLi 分子量: 849.63SMILES: [Li].CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)CInChIKey: XFSTZOBMDWRSLY-UHFFFAOYSA-NInChI: See more
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丙二酰辅酶A四锂盐CAS号: 116928-84-8分子式: C24H34N7O19P3S・4Li 分子量: 877.31IUPAC Name: See moreSMILES: [Li+].[Li+].[Li+].[Li+].CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)OInChIKey: DQLXXYMNINXQSV-QTRRCMKVSA-JInChI: See more
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乙酰乙酰辅酶 A 钠盐 水合物分子式: C25H40N7O18P3S·xNa+·yH2O 分子量: 851.61(anhydrous free acid basis)IUPAC Name: See moreSMILES: CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)OInChIKey: OJFDKHTZOUZBOS-CITAKDKDSA-NInChI: See more
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