(E)-2-methoxy-4-(((4-methoxyphenyl)imino)methyl)-3-nitrophenyl acetate | 1429412-80-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (E)-2-methoxy-4-(((4-methoxyphenyl)imino)methyl)-3-nitrophenyl acetate
• CAS: 1429412-80-5
• 化学式: C₁₇H₁₆N₂O₆
• 分子量: 344.324
• InChiKey: BRHJWEGHFLXNGN-VCHYOVAHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.29
• 重原子数：
  25.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  100.26
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  乙酰香兰素 在 硝酸 作用下， 反应 7.0h， 生成 (E)-2-methoxy-4-(((4-methoxyphenyl)imino)methyl)-3-nitrophenyl acetate
  参考文献：
  名称：

  Synthesis, molecular modeling and structural characterization of vanillin derivatives as antimicrobial agents

  摘要：

  Two vanillin derivatives have been designed and synthesized and their biological activities were also evaluated for antimicrobial activity. Their chemical structures are characterized by single crystal X-ray diffraction studies, H-1 NMR, MS, and elemental analysis. Structural stabilization of them followed by intramolecular as well as intermolecular H-bonds makes these molecules as perfect examples in molecular recognition with self-complementary donor and acceptor units within a single molecule. Docking simulations have been performed to position compounds into the FtsZ active site to determine their probable binding model. Compound 3a shows the most potent biological activity, which may be a promising antimicrobial leading compound for the further research. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.01.071

文献信息

• Synthesis, molecular modeling and structural characterization of vanillin derivatives as antimicrobial agents
  作者：Juan Sun、Yong Yin、Gui-Hua Sheng、Zhi-Bo Yang、Hai-Liang Zhu

  DOI：10.1016/j.molstruc.2013.01.071

  日期：2013.5

  Two vanillin derivatives have been designed and synthesized and their biological activities were also evaluated for antimicrobial activity. Their chemical structures are characterized by single crystal X-ray diffraction studies, H-1 NMR, MS, and elemental analysis. Structural stabilization of them followed by intramolecular as well as intermolecular H-bonds makes these molecules as perfect examples in molecular recognition with self-complementary donor and acceptor units within a single molecule. Docking simulations have been performed to position compounds into the FtsZ active site to determine their probable binding model. Compound 3a shows the most potent biological activity, which may be a promising antimicrobial leading compound for the further research. (C) 2013 Elsevier B.V. All rights reserved.