ethyl 3,5-dihydroxy-4-((2-oxo-2H-benzo[h]chromen-4-yl)methoxy)benzoate | 1522364-91-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 萘并吡喃类
• 英文名称: ethyl 3,5-dihydroxy-4-((2-oxo-2H-benzo[h]chromen-4-yl)methoxy)benzoate
• 英文别名: Ethyl 3,5-dihydroxy-4-[(2-oxobenzo[h]chromen-4-yl)methoxy]benzoate；ethyl 3,5-dihydroxy-4-[(2-oxobenzo[h]chromen-4-yl)methoxy]benzoate
• CAS: 1522364-91-5
• 化学式: C₂₃H₁₈O₇
• 分子量: 406.392
• InChiKey: IJJAZWFYJKOMLS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  30
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  102
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  萘酚 在 硫酸 、 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 24.5h， 生成 ethyl 3,5-dihydroxy-4-((2-oxo-2H-benzo[h]chromen-4-yl)methoxy)benzoate
  参考文献：
  名称：

  Synthesis, biological evaluation and docking studies of 4-aryloxymethyl coumarins derived from substructures and degradation products of vancomycin

  摘要：

  Two series of 4-aryloxymethyl coumarins derived from the reaction of 4-bromomethyl coumarins with ethyl gallate and ethyl ester of N-Benzoyl tyrosine have been synthesized. Gallate ethers 3a-3g and tyrosine derivatives 4e-4j were most effective against Entercoccus faecalis. They were also found to be effective against Aspergillus niger and Candida albicans. Comparative docking studies with novobiocin have indicated better binding ability and higher 'C' score values than novobiocin. (C) 2013 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.10.047

文献信息

• Synthesis, biological evaluation and docking studies of 4-aryloxymethyl coumarins derived from substructures and degradation products of vancomycin
  作者：Hrishikesh M. Revankar、Manohar V. Kulkarni、Shrinivas D. Joshi、Uttam A. More

  DOI：10.1016/j.ejmech.2013.10.047

  日期：2013.12

  Two series of 4-aryloxymethyl coumarins derived from the reaction of 4-bromomethyl coumarins with ethyl gallate and ethyl ester of N-Benzoyl tyrosine have been synthesized. Gallate ethers 3a-3g and tyrosine derivatives 4e-4j were most effective against Entercoccus faecalis. They were also found to be effective against Aspergillus niger and Candida albicans. Comparative docking studies with novobiocin have indicated better binding ability and higher 'C' score values than novobiocin. (C) 2013 Elsevier Masson SAS. All rights reserved.