小分子和化合物库
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1,4-屈醌CAS号: 100900-16-1分子式: C18H10O2 分子量: 258.28IUPAC Name: chrysene-1,4-dioneSMILES: C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C(=O)C=CC4=OInChIKey: UORKIKBNUWJNJF-UHFFFAOYSA-NInChI: 1S/C18H10O2/c19-16-9-10-17(20)18-14-6-5-11-3-1-2-4-12(11)13(14)7-8-15(16)18/h1-10H
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β-烟酰胺腺嘌呤二核苷酸磷酸钠盐(NADP)分子式: C21H27N7NaO17P3.xH2O 分子量: 765.39(anhydrous)IUPAC Name: sodium;[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphateSMILES: C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N.[Na+]InChIKey: JNUMDLCHLVUHFS-QYZPTAICSA-MInChI: See more
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28-高芸苔素內酯CAS号: 82373-95-3分子式: C29H50O6 分子量: 494.70IUPAC Name: (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-oneSMILES: CCC(C(C)C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)OInChIKey: HJIKODJJEORHMZ-NNPZUXBVSA-NInChI: See more
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NADPH,辅酶CAS号: 2646-71-1分子式: C21H26N7Na4O17P3 · xH2O 分子量: 833.35 (anhydrous basis)IUPAC Name: See moreSMILES: [Na+].[Na+].[Na+].[Na+].NC(=O)C1=CN(C=CC1)[C@H]2O[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@H](O)[C@@H]2OInChIKey: WYWWVJHQDVCHKF-ITGWJZMWSA-JInChI: See more
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黑曲霉二糖CAS号: 497-48-3分子式: C12H22O11 分子量: 342.3IUPAC Name: (3R,4S,5R,6R)-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triolSMILES: C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)OInChIKey: QIGJYVCQYDKYDW-NSYYTRPSSA-NInChI: 1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12-/m1/s1
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D-(-)-3-磷酸甘油二钠盐CAS号: 80731-10-8分子式: C3H5O7P・2Na 分子量: 230.02IUPAC Name: disodium;(2R)-2-hydroxy-3-[hydroxy(oxido)phosphoryl]oxypropanoateSMILES: [Na+].[Na+].O[C@H](COP(O)([O-])=O)C([O-])=OInChIKey: RGCJWQYUZHTJBE-YBBRRFGFSA-LInChI: 1S/C3H7O7P.2Na/c4-2(3(5)6)1-10-11(7,8)9;;/h2,4H,1H2,(H,5,6)(H2,7,8,9);;/q;2*+1/p-2/t2-;;/m1../s1
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埃卡瑞丁CAS号: 119515-38-7 Compound CID : 125098分子式: C12H23NO3 分子量: 229.32IUPAC Name: butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylateSMILES: CCC(C)OC(=O)N1CCCCC1CCOInChIKey: QLHULAHOXSSASE-UHFFFAOYSA-NInChI: 1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3
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腺苷5'-二磷酸核糖钠盐CAS号: 68414-18-6 Compound CID : 16218837分子式: C15H23N5O14P2・xNa 分子量: 559.32 (non-salt)SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(C=O)O)O)O)O)O)N.[Na]InChIKey: LVIWKNSMPKNKBI-UHFFFAOYSA-NInChI: 1S/C15H23N5O14P2.Na/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(33-15)3-32-36(29,30)34-35(27,28)31-2-7(23)10(24)6(22)1-21;/h1,4-8,10-12,15,22-26H,2-3H2,(H,27,28)(H,29,30)(H2,16,17,18);
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3-(4-氯苯基)-N,N-二甲基-3-(吡啶-2-基)丙-1-胺CAS号: 132-22-9分子式: C16H19ClN2 分子量: 274.79IUPAC Name: 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amineSMILES: CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2InChIKey: SOYKEARSMXGVTM-UHFFFAOYSA-NInChI: 1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3
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(-)-α-没药醇CAS号: 23089-26-1分子式: C15H26O 分子量: 222.37IUPAC Name: (2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-olSMILES: CC1=CCC(CC1)C(C)(CCC=C(C)C)OInChIKey: RGZSQWQPBWRIAQ-CABCVRRESA-NInChI: 1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1
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