4-methyl-2-(2-methypropylidenyl)cyclopent-4-ene-1,3-dione

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-methyl-2-(2-methypropylidenyl)cyclopent-4-ene-1,3-dione
• 化学式: C₉H₁₀O₂
• 分子量: 150.177
• InChiKey: ZWJFWCSMPXRCDH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.42
• 重原子数：
  11.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  34.14
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  柠康酸酐 在 tetrabutoxytitanium 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 44.75h， 生成 4-methyl-2-(2-methypropylidenyl)cyclopent-4-ene-1,3-dione
  参考文献：
  名称：

  Chemical constituents of Plectranthus amboinicus and the synthetic analogs possessing anti-inflammatory activity

  摘要：

  This study demonstrates that compounds 1-4 from an extract of Plectranthus amboinicus inhibit the binding of AP-1 to its consensus DNA sequence. Thymoquinone (5) was further identified as a nonpolar ingredient from the hexane extract of P. amboinicus to suppress the expression of lipopolysaccharide-induced tumor necrosis factor-alpha (TNF-alpha). We then synthesized 2-alkylidenyl-4-cyclopentene-1,3-diones as the designed biomimetics of thymoquinone, and found that compounds 8a, 8b and 8d were more potent TNF-alpha inhibitors. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2014.01.009