小分子和化合物库
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槲皮素 3-β-D-葡萄糖甙分子式: C21H20O12 分子量: 464.38IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneSMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OInChIKey: OVSQVDMCBVZWGM-QSOFNFLRSA-NInChI: 1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
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(β,β-二甲基丙烯酰基)紫草素CAS号: 24502-79-2分子式: C21H22O6 分子量: 370.40IUPAC Name: [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoateSMILES: CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)CInChIKey: BATBOVZTQBLKIL-QGZVFWFLSA-NInChI: 1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m1/s1
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牛促肾上腺皮质激素释放激素CAS号: 92307-52-3 Compound CID : 71581479分子式: C206H340N60O63S 分子量: 4697.33IUPAC Name: See moreSMILES: See moreInChIKey: BMUPKVLWWGQTIL-SFYWBPHXSA-NInChI: See more
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Galantide,可逆甘丙肽受体拮抗剂CAS号: 138579-66-5 Compound CID : 16132126分子式: C104H151N25O26S 分子量: 2199.53IUPAC Name: See moreSMILES: See moreInChIKey: TZOJVPDIYKRJSM-GKPUQKAJSA-NInChI: See more
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亮肽素CAS号: 103476-89-7 Compound CID : 2733491分子式: C20H38N6O4·1/2(H2SO4) 分子量: 475.59IUPAC Name: (2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide;sulfuric acidSMILES: CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C.CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C.OS(=O)(=O)OInChIKey: CIPMKIHUGVGQTG-VFFZMTJFSA-NInChI: See more
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头孢唑钠CAS号: 41136-22-5分子式: C13H11N8NaO4S3 分子量: 462.46IUPAC Name: sodium;(6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateSMILES: C1C(=C(N2C(S1)C(C2=O)NC(=O)CN3C=NN=N3)C(=O)[O-])CSC4=NN=CS4.[Na+]InChIKey: UGUMHWUOXWFPFH-JHQAJZDGSA-MInChI: 1S/C13H12N8O4S3.Na/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13;/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25);/q;+1/p-1/t8-,11-;/m1./s1
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6-溴苯并吡喃-2-酮CAS号: 20921-00-0分子式: C9H7BrO2 分子量: 227.05IUPAC Name: 6-bromo-3,4-dihydrochromen-2-oneSMILES: C1CC(=O)OC2=C1C=C(C=C2)BrInChIKey: FFZQWUVOIMYRKC-UHFFFAOYSA-NInChI: 1S/C9H7BrO2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h2-3,5H,1,4H2
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42 22-二氟-2-(4-(三氟甲氧基)苯基)乙酸CAS号: 1112044-47-9分子式: C9H5F5O3 分子量: 256.13IUPAC Name: 2,2-difluoro-2-[4-(trifluoromethoxy)phenyl]acetic acidSMILES: C1=CC(=CC=C1C(C(=O)O)(F)F)OC(F)(F)FInChIKey: KHUVKUWYAVSZQD-UHFFFAOYSA-NInChI: 1S/C9H5F5O3/c10-8(11,7(15)16)5-1-3-6(4-2-5)17-9(12,13)14/h1-4H,(H,15,16)
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39 2-(4-氰基苯基)环丙烷-1-羧酸乙酯CAS号: 132145-60-9分子式: C13H13NO2 分子量: 215.25IUPAC Name: ethyl (1R,2R)-2-(4-cyanophenyl)cyclopropane-1-carboxylateSMILES: CCOC(=O)C1CC1C2=CC=C(C=C2)C#NInChIKey: QWCIETZJHLAWCB-NWDGAFQWSA-NInChI: 1S/C13H13NO2/c1-2-16-13(15)12-7-11(12)10-5-3-9(8-14)4-6-10/h3-6,11-12H,2,7H2,1H3/t11-,12+/m0/s1
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28-高油菜素内酯CAS号: 74174-44-0分子式: C29H50O6 分子量: 494.7IUPAC 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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90 反式-2-(34-二氟苯基)环丙烷-1-羧酸CAS号: 1006614-50-1 Compound CID : 9834218分子式: C10H8F2O2 分子量: 198.17IUPAC Name: (1R,2R)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylic acidSMILES: C1C(C1C(=O)O)C2=CC(=C(C=C2)F)FInChIKey: CSLVZAGSOJLXCT-NKWVEPMBSA-NInChI: 1S/C10H8F2O2/c11-8-2-1-5(3-9(8)12)6-4-7(6)10(13)14/h1-3,6-7H,4H2,(H,13,14)/t6-,7+/m0/s1
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