trans-caffeoyl-6-O-D-gluconic acid

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: trans-caffeoyl-6-O-D-gluconic acid
• 英文别名: 6-O-trans-caffeoylgluconic acid；trans-Caffeoyl-6-O-D-gluconic acid；(2R,3S,4R,5R)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid
• 化学式: C₁₅H₁₈O₁₀
• 分子量: 358.302
• InChiKey: IZTWJFXKOMYWBU-XAVAJTHBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.82
• 重原子数：
  25.0
• 可旋转键数：
  8.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  184.98
• 氢给体数：
  7.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  trans-caffeoyl-6-O-D-gluconic acid 在 盐酸 作用下， 以 水 为溶剂， 反应 1.0h， 生成 葡糖酸 、 咖啡酸
  参考文献：
  名称：

  A new caffeoylgluconic acid derivative from the nearly ripe fruits of Evodia rutaecarpa

  摘要：

  A new caffeoylgluconic acid derivative, trans-caffeoyl-6-O-d-gluconic acid methyl ester (1), together with two known compounds named trans-caffeoyl-6-O-d-glucono-gamma-lactone (2) and trans-caffeoyl-6-O-d-gluconic acid (3), was isolated from the nearly ripe fruits of Evodia rutaecarpa (Juss.) Benth.. These compounds were isolated by various separation methods associated with the UPLC-Q-TOF-MS technique. Their structures were elucidated on the basis of extensive spectroscopic methods.

  DOI：

  10.1080/14786419.2015.1024116