2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoic acid

• ChemBase编号: 104997
• 分子式: C17H16O7
• 平均质量: 332.30474
• 单一同位素质量: 332.08960285
• SMILES: COc1cc(O)c(c(C)c1)C(=O)Oc1cc(O)c(C(=O)O)c(C)c1
• Canonical SMILES: COc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)O
• InChI: InChI=1S/C17H16O7/c1-8-5-11(7-12(18)14(8)16(20)21)24-17(22)15-9(2)4-10(23-3)6-13(15)19/h4-7,18-19H,1-3H3,(H,20,21)
• InChIKey: GODLCSLPZIBRMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoic acid
• IUPAC传统名: 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoic acid
• 别名: Lecanoric acid methyl ether; 2-Hydroxy-4-[2-hydroxy-4-methoxy-6-methylbenzoyloxy]-6-methylbenzoic acid; EVERNIC ACID; Evernic acid

登记号

• CAS号: 537-09-7
• EC号: 208-658-2
• PubChem SID: 162093325
• PubChem CID: 10829

理论计算性质

• Acid pKa: 2.8407063
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.2489705
• LogD (pH = 7.4): 1.3615122
• Log P: 4.854305
• 摩尔折射率: 85.6245 cm^3
• 极化性: 32.166367 Å^3
• 极化表面积: 113.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 2-8°C
• RTECS编号: GP4195000

药理学性质

• 生物活性机理: Urease inhibitor

产品相关信息

• 生物来源: Isol. from several lichens, e.g. Evernia prunastri, Evernia vulgaris, Parmelia tayloriensis
• 应用领域: Plant growth regulator

详细说明

MP Biomedicals - 02158022

Yellow crystals.

参考文献

• Koller, G., Monatsh. Chem., 1932, 61, 147, (isol)
• Yamazaki, M. et al., Chem. Pharm. Bull., 1965, 13, 1015, (biosynth)
• Neelakantan, S. et al., Tetrahedron, 1965, 21, 3531, (synth)
• Manaktala, S.K. et al., Tetrahedron, 1966, 22, 2373, (synth)
• Huneck, S. et al., Tetrahedron, 1968, 24, 2707, (ms)
• Huneck, S. et al., Z. Naturforsch., B, 1968, 23, 717, (pmr)
• Elix, J.A. et al., Aust. J. Chem., 1988, 41, 1789, (synth)
• Narui, T. et al., Phytochemistry, 1998, 48, 815-822, (pmr, cmr)
• Rojas, I.S. et al., J. Nat. Prod., 2000, 63, 1396-1399, (activity)