2-(benzo[d][1,3]dioxol-5-yl)-4-oxo-4H-chromene-3,5,7-triyl triacetate | 1187652-45-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 黄酮类化合物
• 英文名称: 2-(benzo[d][1,3]dioxol-5-yl)-4-oxo-4H-chromene-3,5,7-triyl triacetate
• CAS: 1187652-45-4
• 化学式: C₂₂H₁₆O₁₀
• 分子量: 440.363
• InChiKey: MULYLEXBTMYRGP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.96
• 重原子数：
  32.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  127.57
• 氢给体数：
  0.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  2-(benzo[d][1,3]dioxol-5-yl)-4-oxo-4H-chromene-3,5,7-triyl triacetate 在 咪唑 、 苯硫酚 作用下， 以 N-甲基吡咯烷酮 为溶剂， 反应 5.0h， 以757 mg的产率得到acetic acid 5-acetoxy-2-benzo[1,3]dioxol-5-yl-7-hydroxy-4-oxo-4H-chromen-3-yl ester
  参考文献：
  名称：

  Investigation of the pharmacophore space of Severe Acute Respiratory Syndrome coronavirus (SARS-CoV) NTPase/helicase by dihydroxychromone derivatives

  摘要：

  Aryl diketoacids have been identified as the first SARS-CoV NTPase/helicase inhibitors with a distinct pharmacophore featuring an arylmethyl group attached to a diketoacid. In order to search for the pharmacophore space around the diketoacid core, three classes of dihydroxychromone derivatives were prepared. Based on SAR study, an extended feature of the pharmacophore model of SARS-CoV NTPase/helicase was proposed which is constituted of a diketoacid core, a hydrophobic arylmethyl substituent, and a free catechol unit. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.009
• 作为产物：
  描述：

  2-benzo[1,3]dioxol-5-yl-3,5,7-trihydroxy-chromen-4-one 、 乙酸酐 在 吡啶 作用下， 反应 12.0h， 生成 2-(benzo[d][1,3]dioxol-5-yl)-4-oxo-4H-chromene-3,5,7-triyl triacetate
  参考文献：
  名称：

  Investigation of the pharmacophore space of Severe Acute Respiratory Syndrome coronavirus (SARS-CoV) NTPase/helicase by dihydroxychromone derivatives

  摘要：

  Aryl diketoacids have been identified as the first SARS-CoV NTPase/helicase inhibitors with a distinct pharmacophore featuring an arylmethyl group attached to a diketoacid. In order to search for the pharmacophore space around the diketoacid core, three classes of dihydroxychromone derivatives were prepared. Based on SAR study, an extended feature of the pharmacophore model of SARS-CoV NTPase/helicase was proposed which is constituted of a diketoacid core, a hydrophobic arylmethyl substituent, and a free catechol unit. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.009