小分子和化合物库
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L-精氨酸盐酸盐-15N4CAS号: 204633-95-4分子式: C6H1415N4O2·HCl 分子量: 214.64IUPAC Name: (2S)-2-(15N)azanyl-5-[bis(15N)(azanyl)methylideneamino]pentanoic acid;hydrochlorideSMILES: C(CC(C(=O)O)N)CN=C(N)N.ClInChIKey: KWTQSFXGGICVPE-JYJSWXFRSA-NInChI: 1S/C6H14N4O2.ClH/c7-4(5(11)12)2-1-3-10-6(8)9;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H/t4-;/m0./s1/i7+1,8+1,9+1,10+1;
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L-天冬氨酸-15NCAS号: 3715-16-0分子式: C4H715NO4 分子量: 134.1IUPAC Name: (2S)-2-(15N)azanylbutanedioic acidSMILES: C(C(C(=O)O)N)C(=O)OInChIKey: CKLJMWTZIZZHCS-KPHKZEKTSA-NInChI: 1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1/i5+1
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胃蛋白酶抑制剂CAS号: 26305-03-3分子式: C34H63N5O9 分子量: 685.89IUPAC Name: See moreSMILES: CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)OInChIKey: FAXGPCHRFPCXOO-LXTPJMTPSA-NInChI: See more
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D -葡萄糖-1-¹³CCAS号: 40762-22-9分子式: 13CC5H12O6 分子量: 181.15IUPAC Name: (3R,4S,5S,6R)-6-(hydroxymethyl)(213C)oxane-2,3,4,5-tetrolSMILES: C(C1C(C(C(C(O1)O)O)O)O)OInChIKey: WQZGKKKJIJFFOK-USBRANDWSA-NInChI: 1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1/i6+1
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甘氨酸-2-13CCAS号: 20220-62-6分子式: H2N13CH2CO2H 分子量: 76.06IUPAC Name: 2-aminoacetic acidSMILES: C(C(=O)O)NInChIKey: DHMQDGOQFOQNFH-OUBTZVSYSA-NInChI: 1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/i1+1
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甘草酸二钾水合物CAS号: 68797-35-3 Compound CID : 656852分子式: C42H60K2O16·xH2O 分子量: 899.12(as Anhydrous)IUPAC Name: See moreSMILES: CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O5)C(=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[K+].[K+]InChIKey: BIVBRWYINDPWKA-VLQRKCJKSA-LInChI: See more
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棕榈酸-1-(¹³C)CAS号: 57677-53-9分子式: (13C)C15H32O2 分子量: 257.42IUPAC Name: (113C)hexadecanoic acidSMILES: CCCCCCCCCCCCCCCC(=O)OInChIKey: IPCSVZSSVZVIGE-LOYIAQTISA-NInChI: 1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/i16+1
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苄醇-α-13CCAS号: 54522-91-7分子式: C6H5(13C)H2OH 分子量: 109.13IUPAC Name: phenyl(113C)methanolSMILES: C1=CC=C(C=C1)COInChIKey: WVDDGKGOMKODPV-PTQBSOBMSA-NInChI: 1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2/i6+1
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1-十二烷醇-1-¹³CCAS号: 88170-32-5分子式: CH3(CH2)1013CH2OH 分子量: 187.33IUPAC Name: (113C)dodecan-1-olSMILES: CCCCCCCCCCCCOInChIKey: LQZZUXJYWNFBMV-HNHCFKFXSA-NInChI: 1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3/i12+1
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2-酮基-3-甲基丁酸-¹³C₅钠盐CAS号: 1173018-24-0分子式: 13CH313CH(13CH3)13CO13CO2Na 分子量: 143.06IUPAC Name: sodium;3-(113C)methyl-2-oxo(1,2,3,4-13C4)butanoateSMILES: CC(C)C(=O)C(=O)[O-].[Na+]InChIKey: WIQBZDCJCRFGKA-JFGXUQBHSA-MInChI: 1S/C5H8O3.Na/c1-3(2)4(6)5(7)8;/h3H,1-2H3,(H,7,8);/q;+1/p-1/i1+1,2+1,3+1,4+1,5+1;
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4-羟基苯甲醛-α-¹³CCAS号: 152404-52-9分子式: HOC6H413CHO 分子量: 123.11IUPAC Name: 4-hydroxybenzaldehydeSMILES: C1=CC(=CC=C1C=O)OInChIKey: RGHHSNMVTDWUBI-HOSYLAQJSA-NInChI: 1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H/i5+1
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