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花生四烯酸(AA)分子式: C20H32O2 分子量: 304.47IUPAC Name: (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acidSMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)OInChIKey: YZXBAPSDXZZRGB-DOFZRALJSA-NInChI: 1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
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阿加曲班CAS号: 74863-84-6分子式: C23H36N6O5S 分子量: 508.63IUPAC Name: (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acidSMILES: CC1CCN(C(C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)CInChIKey: KXNPVXPOPUZYGB-IOVMHBDKSA-NInChI: See more
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槲皮素分子式: C15H10O7 分子量: 302.24IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-oneSMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OInChIKey: REFJWTPEDVJJIY-UHFFFAOYSA-NInChI: 1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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槲皮素分子式: C15H10O7 分子量: 302.24IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-oneSMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OInChIKey: REFJWTPEDVJJIY-UHFFFAOYSA-NInChI: 1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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β-谷甾醇分子式: C29H50O 分子量: 414.71IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-olSMILES: CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)CInChIKey: KZJWDPNRJALLNS-VJSFXXLFSA-NInChI: 1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
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β-谷甾醇分子式: C29H50O 分子量: 414.71IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-olSMILES: CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)CInChIKey: KZJWDPNRJALLNS-VJSFXXLFSA-NInChI: 1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
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克立咪唑分子式: C19H20ClN3 分子量: 325.84IUPAC Name: 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazoleSMILES: C1CCN(C1)CC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)ClInChIKey: CJXAEXPPLWQRFR-UHFFFAOYSA-NInChI: 1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2
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卡托普利CAS号: 62571-86-2 EC号: 263-607-1分子式: C9H15NO3S 分子量: 217.29IUPAC Name: (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acidSMILES: CC(CS)C(=O)N1CCCC1C(=O)OInChIKey: FAKRSMQSSFJEIM-RQJHMYQMSA-NInChI: 1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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钙离子载体 A23187CAS号: 52665-69-7分子式: C29H37N3O6 分子量: 523.62IUPAC Name: 5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acidSMILES: CC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NCInChIKey: HIYAVKIYRIFSCZ-CYEMHPAKSA-NInChI: See more
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Dabigatran (BIBR 953),达比加群CAS号: 211914-51-1分子式: C25H25N7O3 分子量: 471.51IUPAC Name: 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acidSMILES: CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)NInChIKey: YBSJFWOBGCMAKL-UHFFFAOYSA-NInChI: 1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
