4-Ethyl-7-hydroxy-3-<4-hydroxy-phenyl>-cumarin | 5217-90-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 异黄酮类化合物
• 英文名称: 4-Ethyl-7-hydroxy-3-<4-hydroxy-phenyl>-cumarin
• 英文别名: 7-Hydroxy-4-ethyl-3-(4-hydroxy-phenyl)-cumarin；4-ethyl-7-hydroxy-3-(4-hydroxy-phenyl)-chromen-2-one；2h-1-Benzopyran-2-one,4-ethyl-7-hydroxy-3-(4-hydroxyphenyl)-；4-ethyl-7-hydroxy-3-(4-hydroxyphenyl)chromen-2-one
• CAS: 5217-90-3
• 化学式: C₁₇H₁₄O₄
• 分子量: 282.296
• InChiKey: QOAHKFMZVRVWAI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  66.8
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2,4-二羟基苯丙酮 、 对羟基苯乙酸 、 乙酸酐 在 三乙胺 、 硫酸 作用下， 反应 28.0h， 以18%的产率得到4-Ethyl-7-hydroxy-3-<4-hydroxy-phenyl>-cumarin
  参考文献：
  名称：

  Synthesis and binding affinity to human α and β estrogen receptors of various 7-hydroxycoumarins substituted at 4- and 3,4- positions

  摘要：

  The study of the relative binding affinity (RBA) to the human alpha and beta estrogen receptors (ERs) of various 7-hydroxycoumarins substituted at 4- and 3,4- positions is weak and lacks in selectivity for both ERalpha and ERbeta. The 4-(4-hydroxyphenyl)-7-hydroxycoumarin shows a weak RBA to ERbeta and 3,4-diphenyl-7-hydroxycoumarin presents a stronger RBA to ERalpha than ERbeta.

  DOI：

  10.1016/j.farmac.2004.08.004

文献信息

• Synthesis and binding affinity to human α and β estrogen receptors of various 7-hydroxycoumarins substituted at 4- and 3,4- positions
  作者：Serge Kirkiacharian、Anh Tuan Lormier、Henri Chidiack、Françoise Bouchoux、Evelyne Cérède

  DOI：10.1016/j.farmac.2004.08.004

  日期：2004.12

  The study of the relative binding affinity (RBA) to the human alpha and beta estrogen receptors (ERs) of various 7-hydroxycoumarins substituted at 4- and 3,4- positions is weak and lacks in selectivity for both ERalpha and ERbeta. The 4-(4-hydroxyphenyl)-7-hydroxycoumarin shows a weak RBA to ERbeta and 3,4-diphenyl-7-hydroxycoumarin presents a stronger RBA to ERalpha than ERbeta.