1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one

• ChemBase编号: 156470
• 分子式: C17H24O3
• 平均质量: 276.37066
• 单一同位素质量: 276.17254463
• SMILES: CCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O
• Canonical SMILES: CCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O
• InChI: InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3
• InChIKey: OQWKEEOHDMUXEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one; (4E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
• IUPAC传统名: shogaol
• 别名: 1-(4-羟基-3-甲氧基苯基)癸-4-烯-3-酮; [6]-姜烯酚; 1-(4-Hydroxy-3-methoxyphenyl)-4-decen-3-one; [6]-Shogaol; Shogaol; [6]-Shogaol

登记号

• CAS号: 555-66-8
• MDL号: MFCD01736094
• Beilstein号: 2056098
• PubChem SID: 162250608
• PubChem CID: 5281794

理论计算性质

• Acid pKa: 9.945867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.845139
• LogD (pH = 7.4): 4.8439283
• Log P: 4.8451543
• 摩尔折射率: 82.687 cm^3
• 极化性: 31.698158 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• GHS危险声明: H413
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥90.0% (HPLC)
• 级别: analytical standard
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C17H24O3

详细说明

Toronto Research Chemicals - S357800

[6]-Shogaol is an aromatic constituent of ginger and the chain-dehydroxylated analog of [6]-Gingerol. [6]-Shogaol has activity very similar to [6]-Gingerol and produced an inhibition of spontaneous motor activity, antipyretic and analgesic effects, and pr

参考文献

• Suekawa, M. et al.: J. Pharm-Dyn., 7, 836 (1984)
• Yoshikawa, M. et al.: Chem. Pharmac. Bull., 40, 2239 (1984)