(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-{2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl]oxy}propanoic acid

• ChemBase编号: 157644
• 分子式: C26H22O10
• 平均质量: 494.44688
• 单一同位素质量: 494.1212969
• SMILES: c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1/C=C/c1ccc(c(c1)O)O)O)O)O)O
• Canonical SMILES: O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1/C=C/c1ccc(c(c1)O)O)O)O
• InChI: InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/t23-/m1/s1
• InChIKey: YMGFTDKNIWPMGF-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-{2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl]oxy}propanoic acid; (2R)-3-(3,4-dihydroxyphenyl)-2-[(3-{2-[2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl)oxy]propanoic acid
• IUPAC传统名: salvianolic acid A; (2R)-3-(3,4-dihydroxyphenyl)-2-[(3-{2-[2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl)oxy]propanoic acid
• 别名: (+)-Salvianolic acid A; Dan Phenolic Acid A; Salvianolic Acid; Salvianolic Acid A; (αR)-α-[[(2E)-3-[2-[(1E)-2-(3,4-Dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxybenzenepropanoic acid; Salvianolic acid A

登记号

• CAS号: 96574-01-5
• MDL号: MFCD08458447
• Beilstein号: 2660108
• PubChem SID: 162251781
• PubChem CID: 5281793

理论计算性质

• Acid pKa: 3.1444283
• 质子受体: 9
• 质子供体: 7
• LogD (pH = 5.5): 2.4072785
• LogD (pH = 7.4): 1.2629946
• Log P: 4.736837
• 摩尔折射率: 130.3667 cm^3
• 极化性: 48.977795 Å^3
• 极化表面积: 184.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Yellow Solid
• 熔点: 164-167°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95.0% (HPLC)
• 级别: analytical standard
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C26H22O10

详细说明

Toronto Research Chemicals - S100800

ISalvianolic acid A (Sal A) and salvianolic acid B (Sal B) were isolated and purified from the crude extract of Salvia miltiorrhiza. Antioxidant activities of Sal A and Sal B were also evaluated and the ABTS results showed that Sal A and Sal B exhibited h

参考文献

• Lin, T., et al.: Biochem. Pharmacol., 51, 1237 (1996)
• Abd-Elazem, I., et al.: Antivir. Res., 55, 91 (1996)
• Ji, X., et al.: Life Sci., 73, 1413 (1996)
• Lin, Y., et al.: Biochem. Biophys. Res. Commun., 348, 593 (1996)