1,1'-(3,5-Dimethoxy-1,2-phenylene)di(ethan-1-one) | 7508-02-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1,1'-(3,5-Dimethoxy-1,2-phenylene)di(ethan-1-one)
• 英文别名: 1-(2-acetyl-3,5-dimethoxyphenyl)ethanone
• CAS: 7508-02-3
• 化学式: C₁₂H₁₄O₄
• 分子量: 222.241
• InChiKey: BYELWSOMLSHXBV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1-(2-hydroxy-3,5-dimethoxy-phenyl)-ethanone 在 碘苯二乙酸 作用下， 以 二氯甲烷 、 异丙醇 为溶剂， 反应 48.0h， 生成 1,1'-(3,5-Dimethoxy-1,2-phenylene)di(ethan-1-one)
  参考文献：
  名称：

  Rational design of inhibitors of VirA–VirG two-component signal transduction

  摘要：

  VirA-VirG two-component system regulates the vir (virulence) operon in response to specific host factors (xenognosins) in the plant pathogen Agrobacterium tumefaciens. Using whole cell assays, stable inhibitors inspired by the labile natural benzoxazinone inhibitor HDMBOA are developed. It is found that aromatic aldehydes represent a minimal structural unit for activity. In particular, 3-hydroxy-4,6-dimethoxy-3H-isobenzofuran-1-one (HDI) was found to have the highest activity, making it the most potent developed inhibitor of virulence gene expression in Agrobacterium. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.04.018

文献信息

• Rational design of inhibitors of VirA–VirG two-component signal transduction
  作者：Justin Maresh、Jin Zhang、Yih-Ling Tzeng、Nora A. Goodman、David G. Lynn

  DOI：10.1016/j.bmcl.2007.04.018

  日期：2007.6

  VirA-VirG two-component system regulates the vir (virulence) operon in response to specific host factors (xenognosins) in the plant pathogen Agrobacterium tumefaciens. Using whole cell assays, stable inhibitors inspired by the labile natural benzoxazinone inhibitor HDMBOA are developed. It is found that aromatic aldehydes represent a minimal structural unit for activity. In particular, 3-hydroxy-4,6-dimethoxy-3H-isobenzofuran-1-one (HDI) was found to have the highest activity, making it the most potent developed inhibitor of virulence gene expression in Agrobacterium. (c) 2007 Elsevier Ltd. All rights reserved.