小分子和化合物库
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头孢唑啉 钠盐CAS号: 27164-46-1分子式: C14H13N8NaO4S3 分子量: 476.48IUPAC Name: sodium;(6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateSMILES: CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)[O-].[Na+]InChIKey: FLKYBGKDCCEQQM-WYUVZMMLSA-MInChI: 1S/C14H14N8O4S3.Na/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);/q;+1/p-1/t9-,12-;/m1./s1
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6-氯-2-碘-9-(2',3',5'-三-O-乙酰基-β-D-呋喃核糖基)嘌呤CAS号: 5987-76-8分子式: C16H16ClIN4O7 分子量: 538.68IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloro-2-iodopurin-9-yl)oxolan-2-yl]methyl acetateSMILES: CC(=O)OCC1C(C(C(O1)N2C=NC3=C2N=C(N=C3Cl)I)OC(=O)C)OC(=O)CInChIKey: BYOJIJDSBSWKKE-SDBHATRESA-NInChI: 1S/C16H16ClIN4O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(17)20-16(18)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3/t9-,11-,12-,15-/m1/s1
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(-)-儿茶素CAS号: 18829-70-4 EC号: 242-611-7分子式: C15H14O6 分子量: 290.27IUPAC Name: (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triolSMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OInChIKey: PFTAWBLQPZVEMU-HIFRSBDPSA-NInChI: 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1
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糖尿病相关肽(胰岛淀粉样肽)CAS号: 122384-88-7 Compound CID : 16158170分子式: C165H261N51O55S2 分子量: 3903.28IUPAC Name: See moreSMILES: See moreInChIKey: PLOPBXQQPZYQFA-UHFFFAOYSA-NInChI: See more
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[去氨基-Cys1, D-Arg8]-加压素 乙酸盐 水合物CAS号: 16679-58-6 EC号: 240-726-7分子式: C46H64N14O12S2·xC2H4O2·yH2O 分子量: 1069.24IUPAC Name: See moreSMILES: C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NInChIKey: NFLWUMRGJYTJIN-PNIOQBSNSA-NInChI: See more
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N⁶,2′-O-二丁酰基腺苷3′,5′-环磷酸 钠盐CAS号: 16980-89-5分子式: C18H23N5O8PNa 分子量: 491.37IUPAC Name: sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoateSMILES: CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)C3C(C4C(O3)COP(=O)(O4)[O-])OC(=O)CCC.[Na+]InChIKey: KRBZRVBLIUDQNG-JBVYASIDSA-MInChI: See more
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11-去氧皮质酮分子式: C21H30O3 分子量: 330.46IUPAC Name: (8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-oneSMILES: CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34CInChIKey: ZESRJSPZRDMNHY-YFWFAHHUSA-NInChI: 1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
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维生素D4分子式: C28H46O 分子量: 398.66IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-olSMILES: CC(C)C(C)CCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)CInChIKey: DIPPFEXMRDPFBK-JPWDPSJFSA-NInChI: 1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
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T-2-四醇CAS号: 34114-99-3 Compound CID : 9904331分子式: C15H22O6 分子量: 298.33IUPAC Name: (1S,2R,4S,7R,9R,10R,11S,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triolSMILES: CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)O)C)COInChIKey: ZAXZBJSXSOISTF-LYFQSNBGSA-NInChI: 1S/C15H22O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,8-12,16-19H,4-6H2,1-2H3/t8-,9+,10+,11+,12+,13+,14+,15-/m0/s1
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蛇形菌素分子式: C19H26O7 分子量: 366.41IUPAC Name: [(1S,2R,7R,9R,10R,11S,12S)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetateSMILES: CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)CInChIKey: AUGQEEXBDZWUJY-NMAPUUFXSA-NInChI: 1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1
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