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小分子和化合物库
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硫酸奎宁荧光标准物质分子式: C40H48N4O4.H2SO4.2H2O 分子量: 782.95IUPAC Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid;dihydrateSMILES: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.O.O.OS(=O)(=O)OInChIKey: ZHNFLHYOFXQIOW-LPYZJUEESA-NInChI: See more
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柠檬黄分子式: C16H9N4Na3O9S2 分子量: 534.36IUPAC Name: trisodium;5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylateSMILES: C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]InChIKey: UJMBCXLDXJUMFB-UHFFFAOYSA-KInChI: 1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3
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三辛酸甘油酯（羧基-13C₃）CAS号: 65402-55-3分子式: 13C3C26H50O6 分子量: 473.66IUPAC Name: 2,3-di((113C)octanoyloxy)propyl (113C)octanoateSMILES: CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCInChIKey: VLPFTAMPNXLGLX-UTXJEHKQSA-NInChI: 1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3/i25+1,26+1,27+1
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四螨嗪CAS号: 74115-24-5 EC号: 277-728-2分子式: C14H8Cl2N4 分子量: 303.15IUPAC Name: 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazineSMILES: C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)ClInChIKey: UXADOQPNKNTIHB-UHFFFAOYSA-NInChI: 1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H
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氯化铵-15NCAS号: 39466-62-1分子式: 15NH4Cl 分子量: 54.48IUPAC Name: azanium;chlorideSMILES: [15NH4+].[Cl-]InChIKey: NLXLAEXVIDQMFP-IEOVAKBOSA-NInChI: 1S/ClH.H3N/h1H;1H3/i;1+1
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恩诺沙星-D5CAS号: 1173021-92-5分子式: C19H17D5FN3O3 分子量: 364.43IUPAC Name: 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]quinoline-3-carboxylic acidSMILES: CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)FInChIKey: SPFYMRJSYKOXGV-ZBJDZAJPSA-NInChI: 1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)/i1D3,2D2
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丙酮酸钠-1-13 CCAS号: 87976-71-4分子式: ¹³CC2H3NaO3 分子量: 111.04IUPAC Name: sodium;2-oxo(113C)propanoateSMILES: CC(=O)C(=O)[O-].[Na+]InChIKey: DAEPDZWVDSPTHF-FJUFCODESA-MInChI: 1S/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1/i3+1;
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琥珀酸-2,3-13C2CAS号: 61128-08-3分子式: C2(13C)2H6O4 分子量: 120.07IUPAC Name: (2,3-13C2)butanedioic acidSMILES: C(CC(=O)O)C(=O)OInChIKey: KDYFGRWQOYBRFD-ZDOIIHCHSA-NInChI: 1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/i1+1,2+1
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L-半胱氨酸-¹³C₃,¹⁵NCAS号: 202406-97-1分子式: 13C3H715NO2S 分子量: 125.13IUPAC Name: (2S)-2-(15N)azanyl-3-sulfanyl(1,2,3-13C3)propanoic acidSMILES: C(C(C(=O)O)N)SInChIKey: XUJNEKJLAYXESH-ROQAEYOOSA-NInChI: 1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1/i1+1,2+1,3+1,4+1
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L-色氨酸-¹³C₁₁,¹⁵N₂CAS号: 202406-50-6分子式: C11H12N2O2 分子量: 217.13IUPAC Name: (2R)-2-(15N)azanyl-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acidSMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NInChIKey: QIVBCDIJIAJPQS-HNEHNLBWSA-NInChI: 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1
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二苯甲酮-(羰基-¹³C)CAS号: 32488-48-5分子式: (C6H5)213CO 分子量: 183.21IUPAC Name: diphenyl(113C)methanoneSMILES: C1=CC=C(C=C1)C(=O)C2=CC=CC=C2InChIKey: RWCCWEUUXYIKHB-KCKQSJSWSA-NInChI: 1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H/i13+1
