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小分子和化合物库
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三硬脂基亚磷酸酯分子式: C54H111O3P 分子量: 839.45IUPAC Name: trioctadecyl phosphiteSMILES: CCCCCCCCCCCCCCCCCCOP(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCCInChIKey: CNUJLMSKURPSHE-UHFFFAOYSA-NInChI: 1S/C54H111O3P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58(56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3
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氯化胆碱 d4 氯化物CAS号: 285979-70-6 Compound CID : 71309026分子式: C5H10D4ClNO 分子量: 143.65IUPAC Name: trimethyl-(1,1,2,2-tetradeuterio-2-hydroxyethyl)azanium;chlorideSMILES: [Cl-].[2H]C([2H])(O)C([2H])([2H])[N+](C)(C)CInChIKey: SGMZJAMFUVOLNK-HGFPCDIYSA-MInChI: 1S/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1/i4D2,5D2;
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裂番木鳖苷CAS号: 19351-63-4 Compound CID : 161276分子式: C17H24O10 分子量: 388.37IUPAC Name: methyl (2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylateSMILES: COC(=O)C1=COC(C(C1CC=O)C=C)OC2C(C(C(C(O2)CO)O)O)OInChIKey: CSKKDSFETGLMSB-NRZPKYKESA-NInChI: 1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1
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伊曲康唑-d5 (主要)CAS号: 1217510-38-7分子式: C35H33D5Cl2N8O4 分子量: 710.66IUPAC Name: 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3,3,4,4,4-pentadeuteriobutan-2-yl)-1,2,4-triazol-3-oneSMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)ClInChIKey: VHVPQPYKVGDNFY-VXTATNQMSA-NInChI: See more
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2-氨基-6,8-二羟基嘌呤盐酸盐CAS号: 1246818-54-1 Compound CID : 136257790分子式: C5H6ClN5O2 分子量: 203.59IUPAC Name: 2-amino-7,9-dihydro-1H-purine-6,8-dione;hydrochlorideSMILES: C12=C(NC(=O)N1)N=C(NC2=O)N.ClInChIKey: NZKRTEBHJIBRHK-UHFFFAOYSA-NInChI: 1S/C5H5N5O2.ClH/c6-4-8-2-1(3(11)10-4)7-5(12)9-2;/h(H5,6,7,8,9,10,11,12);1H
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5-甲基四氢叶酸二钠盐CAS号: 68792-52-9分子式: C20H23N7Na2O6 分子量: 503.42IUPAC Name: disodium;2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioateSMILES: CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]InChIKey: KKIWVYLOTHCGRV-UHFFFAOYSA-LInChI: See more
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L-甲硫氨酸-(甲基-¹³C,d₃)CAS号: 73488-65-0分子式: 13CD3SCH2CH2CH(NH2)CO2H 分子量: 153.22IUPAC Name: (2S)-2-amino-4-(trideuterio(113C)methylsulfanyl)butanoic acidSMILES: [2H][13C]([2H])([2H])SCC[C@H](N)C(O)=OInChIKey: FFEARJCKVFRZRR-ZIHWZSJBSA-NInChI: 1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i1+1D3
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利奈唑胺 d3CAS号: 1127120-38-0分子式: C16H17D3FN3O4 分子量: 340.36IUPAC Name: 2,2,2-trideuterio-N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamideSMILES: CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)FInChIKey: TYZROVQLWOKYKF-FUPFOCIHSA-NInChI: 1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1/i1D3
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DL-Cystine-d6CAS号: 352431-53-9分子式: C6H6D6N2O4S2 分子量: 246.34SMILES: NC(C(O)=O)([2H])C([2H])([2H])SSC([2H])([2H])C(N)([2H])C(O)=O
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甲硝唑-d3CAS号: 83413-09-6分子式: C6H6D3N3O3 分子量: 174.17SMILES: OCCN1C([N+]([O-])=O)=CN=C1C([2H])([2H])[2H]
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西洋参皂苷R1CAS号: 85013-02-1IUPAC Name: See more SMILES: CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)C)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)CInChIKey: SNHCPECPLQRJNL-GWNBYJSOSA-NInChI: See more
