小分子和化合物库
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异落叶松树脂醇二葡糖苷CAS号: 148244-82-0 Compound CID : 9917980分子式: C32H46O16 分子量: 686.71IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triolSMILES: COC1=C(C=CC(=C1)CC(COC2C(C(C(C(O2)CO)O)O)O)C(CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)OInChIKey: SBVBJPHMDABKJV-PGCJWIIOSA-NInChI: See more
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新乌头碱CAS号: 2752-64-9分子式: C33H45NO11 分子量: 631.71IUPAC Name: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoateSMILES: CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OCInChIKey: XUHJBXVYNBQQBD-TUWOXVOMSA-NInChI: See more
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神经降压素片段 8-13 醋酸盐CAS号: 60482-95-3 Compound CID : 5311318分子式: C38H64N12O8(free basis) 分子量: 817(free basis)IUPAC Name: See moreSMILES: CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NInChIKey: DQDBCHHEIKQPJD-ODKJCKIQSA-NInChI: See more
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芹实苷CAS号: 26544-34-3 EC号: 247-780-0分子式: C26H28O14 分子量: 564.49IUPAC Name: 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-oneSMILES: C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)OInChIKey: NTDLXWMIWOECHG-YRCFQSNFSA-NInChI: See more
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1-氮杂坎帕罗酮CAS号: 676596-65-9分子式: C15H10BrN3O 分子量: 328.16IUPAC Name: 14-bromo-3,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-oneSMILES: C1C2=C(C3=C(C=CC=N3)NC1=O)NC4=C2C=C(C=C4)BrInChIKey: NTSBZVCEIVPKBJ-UHFFFAOYSA-NInChI: 1S/C15H10BrN3O/c16-8-3-4-11-9(6-8)10-7-13(20)18-12-2-1-5-17-15(12)14(10)19-11/h1-6,19H,7H2,(H,18,20)
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DAPTA TFACAS号: 106362-34-9 Compound CID : 184644分子式: C35H56N10O15xC2HF3O2 分子量: 856.9(free base)IUPAC Name: See moreSMILES: CC(C(C(=O)N)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(C)N)OInChIKey: AKWRNBWMGFUAMF-ZESMOPTKSA-NInChI: See more
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黄苷-5'-单磷酸钠CAS号: 25899-70-1 EC号: 247-324-0分子式: C10H11N4Na2O9P 分子量: 408.17IUPAC Name: disodium;[(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphateSMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)([O-])[O-])O)O)NC(=O)NC2=O.[Na+].[Na+]InChIKey: QQPVYRBCIRHGSZ-LGVAUZIVSA-LInChI: 1S/C10H13N4O9P.2Na/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17;;/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18);;/q;2*+1/p-2/t3-,5-,6-,9-;;/m1../s1
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奥美沙坦酯EP杂质 CCAS号: 879562-26-2 Compound CID : 44193132分子式: C29H28N6O5 分子量: 540.58IUPAC Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-prop-1-en-2-yl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylateSMILES: CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)OCC5=C(OC(=O)O5)C)C(=C)CInChIKey: PSFJJUXSEHXDFN-UHFFFAOYSA-NInChI: 1S/C29H28N6O5/c1-5-8-24-30-25(17(2)3)26(28(36)38-16-23-18(4)39-29(37)40-23)35(24)15-19-11-13-20(14-12-19)21-9-6-7-10-22(21)27-31-33-34-32-27/h6-7,9-14H,2,5,8,15-16H2,1,3-4H3,(H,31,32,33,34)
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棕榈酰-L-左旋肉碱CAS号: 2364-67-2IUPAC Name: (3R)-3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoateSMILES: CCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)CInChIKey: XOMRRQXKHMYMOC-OAQYLSRUSA-NInChI: 1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1
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