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小分子和化合物库
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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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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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D-葡萄糖-¹³C₆,1,2,3,4,5,6,6-d₇CAS号: 201417-01-8分子式: 13C6H5D7O6 分子量: 193.15IUPAC Name: (2R,3S,4R,5R)-1,2,3,4,5,6,6-heptadeuterio-2,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-1-oneSMILES: C(C(C(C(C(C=O)O)O)O)O)OInChIKey: GZCGUPFRVQAUEE-VVZLUFAVSA-NInChI: 1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1/i1+1D,2+1D2,3+1D,4+1D,5+1D,6+1D
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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
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氨苄西林 三水合物CAS号: 7177-48-2分子式: C16H19N3O4S·3H2O 分子量: 403.45IUPAC Name: (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trihydrateSMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.O.O.OInChIKey: RXDALBZNGVATNY-CWLIKTDRSA-NInChI: 1S/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1
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育亨宾-(甲基-¹³C,d₃ 酯)CAS号: 1261254-59-4分子量: 358.45SMILES: [2H][13C]([2H])([2H])OC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12InChIKey: BLGXFZZNTVWLAY-BRIZNRDQSA-NInChI: 1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1/i1+1D3
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