(2R)-2-{[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]formamido}-3-(2H5)phenylpropanoic acid

• ChemBase编号: 175756
• 分子式: C20H19NO6
• 平均质量: 369.36796
• 单一同位素质量: 369.12123733
• SMILES: [C@@H]1(OC(=O)c2c(C1)ccc(c2O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C
• Canonical SMILES: C[C@H]1OC(=O)c2c(C1)ccc(c2O)C(=O)N[C@@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/t11-,15-/m1/s1
• InChIKey: DAEYIVCTQUFNTM-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]formamido}-3-(^2H₅)phenylpropanoic acid
• IUPAC传统名: (2R)-2-{[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-yl]formamido}-3-(^2H₅)phenylpropanoic acid
• 别名: N-[[(3R)-3,4-Dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-L-(phenyl-d5)alanine; N-[(8-Hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl]-3-(phenyl-d5)-L-alanine; (R)-N-[(3,4-Dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-L-(phenyl-d5)alanine; Ochratoxin B-d5

登记号

• PubChem SID: 164231666
• PubChem CID: 71751272

理论计算性质

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6907457
• LogD (pH = 7.4): 0.51493925
• Log P: 4.0070114
• 摩尔折射率: 96.9652 cm^3
• 极化性: 36.855762 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.1589692

详细说明

Toronto Research Chemicals - O148502

Labelled Ochratoxin B (O148500). Ochratoxins are toxic metabolites from Aspergillus orchraceus.

参考文献

• Belli, N., et al.: Int. J. Food Microb., 96, 19 ( 2004), Pardo, E., et al.: Food Microb., 23, 35 (2006)