(-)-5-咖啡酰奎宁酸
[CAS# 202650-88-2]

基本信息

• 产品名称: (-)-5-咖啡酰奎宁酸
• 英文名: (-)-5-Caffeoyl Quinic Acid
• 别名: (1S,3R,4R,5R)-3-[3-(3,4-Dihydroxyphenyl)Prop-2-Enoyloxy]-1,4,5-Trihydroxycyclohexane-1-Carboxylic Acid; (1S,3R,4R,5R)-3-[3-(3,4-Dihydroxyphenyl)Prop-2-Enoyloxy]-1,4,5-Trihydroxy-Cyclohexane-1-Carboxylic Acid; (1S,3R,4R,5R)-3-[(E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl]Oxy-1,4,5-Trihydroxy-Cyclohexane-1-Carboxylic Acid
• 分子式: C₁₆H₁₈O₉
• 分子量: 354.31
• CAS 登录号: 202650-88-2
• 分子行输入简码 SMILES: [C@]2(O)(C[C@@H](OC(=O)\C=C\C1=CC(=C(O)C=C1)O)[C@H](O)[C@H](O)C2)C(=O)O
• 国际化学标识码 InChI: 1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
• 国际化学标识检索码 InChIKey: CWVRJTMFETXNAD-JUHZACGLSA-N

物理化学性质

• 密度: 1.7±0.1g/cm³ （计算值）
• 沸点: 665.0±55.0°C at 760 mmHg （计算值）
• 闪点: 245.5±25.0°C （计算值）
• 溶解度: .

参考文献

• (1): René Fumeaux, Candice Menozzi-Smarrito, Angelique Stalmach, Caroline Munari, Karin Kraehenbuehl, Heike Steiling, Alan Crozier, Gary Williamson and Denis Barron. First synthesis, characterization, and evidence for the presence of hydroxycinnamic acid sulfate and glucuronide conjugates in human biological fluids as a result of coffee consumption, Org. Biomol. Chem., 2010, 8, 5199.