小分子和化合物库
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腺苷激酶抑制剂CAS号: 214697-26-4 Compound CID : 16760265分子式: C22H19BrN6O・2HCl 分子量: 536.3IUPAC Name: 5-(3-bromophenyl)-7-(6-morpholin-4-ylpyridin-3-yl)pyrido[2,3-d]pyrimidin-4-amine;dihydrochlorideSMILES: C1COCCN1C2=NC=C(C=C2)C3=NC4=NC=NC(=C4C(=C3)C5=CC(=CC=C5)Br)N.Cl.ClInChIKey: OOXNYFKPOPJIOT-UHFFFAOYSA-NInChI: 1S/C22H19BrN6O.2ClH/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29;;/h1-5,10-13H,6-9H2,(H2,24,26,27,28);2*1H
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苄醇-α-13CCAS号: 54522-91-7分子式: C6H5(13C)H2OH 分子量: 109.13IUPAC Name: phenyl(113C)methanolSMILES: C1=CC=C(C=C1)COInChIKey: WVDDGKGOMKODPV-PTQBSOBMSA-NInChI: 1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2/i6+1
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毒毛旋花子苷元CAS号: 66-28-4分子式: C23H32O6 分子量: 404.50IUPAC Name: (3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehydeSMILES: [H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([C@](CC[C@]4(O)C[C@@H](O)CC[C@@]42C=O)1[H])O)C(CO5)=CC5=OInChIKey: ODJLBQGVINUMMR-HZXDTFASSA-NInChI: 1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1
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(9E,12Z)-9,12-十四碳二烯-1-醇乙酸酯CAS号: 31654-77-0分子式: C16H28O2 分子量: 252.39IUPAC Name: [(9E,12Z)-tetradeca-9,12-dienyl] acetateSMILES: CC=CCC=CCCCCCCCCOC(=O)CInChIKey: ZZGJZGSVLNSDPG-WWVFNRLHSA-NInChI: 1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,6-7H,5,8-15H2,1-2H3/b4-3-,7-6+
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3′-脱磷酸辅酶ACAS号: 3633-59-8分子式: C21H35N7O13P2S 分子量: 687.55IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphateSMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O)C(C(=O)NCCC(=O)NCCS)OInChIKey: KDTSHFARGAKYJN-IBOSZNHHSA-NInChI: See more
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2'-岩藻糖基乳糖CAS号: 41263-94-9 Compound CID : 170484分子式: C18H32O15 分子量: 488.44IUPAC Name: (2R,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanalSMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC(C(CO)O)C(C(C=O)O)O)CO)O)O)O)O)OInChIKey: HWHQUWQCBPAQQH-BWRPKUOHSA-NInChI: 1S/C18H32O15/c1-5-9(24)12(27)14(29)17(30-5)33-16-13(28)11(26)8(4-21)31-18(16)32-15(7(23)3-20)10(25)6(22)2-19/h2,5-18,20-29H,3-4H2,1H3/t5-,6-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1
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毒藜碱CAS号: 13078-04-1分子式: C10H14N2 分子量: 162.23IUPAC Name: 3-piperidin-2-ylpyridineSMILES: C1CCNC(C1)C2=CN=CC=C2InChIKey: MTXSIJUGVMTTMU-UHFFFAOYSA-NInChI: 1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2
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