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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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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AMP PNP,Kir6阻滞剂CAS号: 72957-42-7分子式: C10H17N6O12P3 · xLi+ · yH2O 分子量: 506.20 (free acid basis)IUPAC Name: tetralithium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-(phosphonatoamino)phosphinateSMILES: [Li+].[Li+].[Li+].[Li+].C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])OP(=O)(NP(=O)([O-])[O-])[O-])O)O)NInChIKey: FDBDJIGGLGUOPP-KWIZKVQNSA-JInChI: See more
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脱落酸(天然)CAS号: 21293-29-8 EC号: 244-319-5分子式: C15H20O4 分子量: 264.32IUPAC Name: (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acidSMILES: CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)CInChIKey: JLIDBLDQVAYHNE-YKALOCIXSA-NInChI: 1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1
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亚甲基蓝 三水合物分子式: C16H18ClN3S·3H2O 分子量: 373.9IUPAC Name: [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;trihydrateSMILES: CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.O.O.O.[Cl-]InChIKey: XQAXGZLFSSPBMK-UHFFFAOYSA-MInChI: 1S/C16H18N3S.ClH.3H2O/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;;;;/h5-10H,1-4H3;1H;3*1H2/q+1;;;;/p-1
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