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小分子和化合物库
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龙胆紫-d6CAS号: 1266676-01-0分子式: C25H24D6ClN3 分子量: 414.02IUPAC Name: [4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(trideuteriomethyl)azanium;chlorideSMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-]InChIKey: ZXJXZNDDNMQXFV-TXHXQZCNSA-MInChI: 1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1/i1D3,2D3;
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西咪替丁-d3（Cimetidine-d3）CAS号: 1185237-29-9分子式: C10H13D3N6S 分子量: 255.34IUPAC Name: 1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(trideuteriomethyl)guanidineSMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#NInChIKey: AQIXAKUUQRKLND-BMSJAHLVSA-NInChI: 1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)/i2D3
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咪鲜安CAS号: 67747-09-5 EC号: 266-994-5分子式: C15H16Cl3N3O2 分子量: 376.67IUPAC Name: N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamideSMILES: CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2InChIKey: TVLSRXXIMLFWEO-UHFFFAOYSA-NInChI: 1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
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丹酚酸 BCAS号: 121521-90-2 Compound CID : 6451084分子式: C36H30O16 分子量: 718.61IUPAC Name: (2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acidSMILES: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)OInChIKey: SNKFFCBZYFGCQN-VWUOOIFGSA-NInChI: See more
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杨梅酮 4'-甲醚-3-O-鼠李糖苷CAS号: 30484-88-9 Compound CID : 6918652分子式: C22H22O12 分子量: 478.4IUPAC Name: 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-oneSMILES: CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)OC)O)O)O)OInChIKey: NAQNISJXKDSYJD-DHWIRCOFSA-NInChI: 1S/C22H22O12/c1-7-15(27)17(29)18(30)22(32-7)34-21-16(28)14-10(24)5-9(23)6-13(14)33-19(21)8-3-11(25)20(31-2)12(26)4-8/h3-7,15,17-18,22-27,29-30H,1-2H3/t7-,15-,17+,18+,22-/m0/s1
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邻苯二甲酸二己酯-3,4,5,6-d4CAS号: 1015854-55-3分子式: C20D4H26O4 分子量: 338.47IUPAC Name: dihexyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylateSMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCInChIKey: KCXZNSGUUQJJTR-LSQQNFJSSA-NInChI: 1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3/i9D,10D,13D,14D
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醛固酮-d7CAS号: 1261254-31-2分子式: C21D7H21O5 分子量: 367.49SMILES: [2H]C1=C2C([2H])([2H])C[C@H]3[C@@H]4CCC([2H])(C(=O)C(O)([*])[*])[C@]4(C[C@H](O)[C@@H]3[C@@]2(C)CC([2H])([2H])C1=O)C=O
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芍药内酯苷CAS号: 39011-90-0分子式: C23H28O11 分子量: 480.46IUPAC Name: [(1R,3R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoateSMILES: CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)OInChIKey: QQUHMASGPODSIW-ICECTASOSA-NInChI: 1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+,19-,21-,22-,23-/m0/s1
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(−)-醇ivil 4″-O-葡萄糖苷CAS号: 76880-93-8 Compound CID : 14033815分子式: C26H34O12 分子量: 538.54IUPAC Name: (2S,3R,4S,5S,6R)-2-[4-[[(3S,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triolSMILES: COC1=C(C=CC(=C1)CC2(COC(C2CO)C3=CC(=C(C=C3)O)OC)O)OC4C(C(C(C(O4)CO)O)O)OInChIKey: SXGSYHDLSPXCMU-CTQTXEDXSA-NInChI: See more
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10-异butyryl氧基-8,9-环氧thymol 异丁酸CAS号: 22518-06-5分子式: C18H24O5 分子量: 320.38IUPAC Name: [2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoateSMILES: CC1=CC(=C(C=C1)C2(CO2)COC(=O)C(C)C)OC(=O)C(C)CInChIKey: OLARKEMZPWGFJU-UHFFFAOYSA-NInChI: 1S/C18H24O5/c1-11(2)16(19)21-9-18(10-22-18)14-7-6-13(5)8-15(14)23-17(20)12(3)4/h6-8,11-12H,9-10H2,1-5H3
