5,7-bis(3,4-dimethoxyphenyl)-9,10-dimethoxy-3H-benzo[i][1]benzoxepin-2-one | 1214720-61-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噁庚英
• 英文名称: 5,7-bis(3,4-dimethoxyphenyl)-9,10-dimethoxy-3H-benzo[i][1]benzoxepin-2-one
• CAS: 1214720-61-2
• 化学式: C₃₂H₃₀O₈
• 分子量: 542.585
• InChiKey: VXLYSAOOWMUNBB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  40
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  81.7
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  丁二酸酐 、 邻苯二甲醚 在 polyphosphoric acid 作用下， 反应 3.0h， 以86%的产率得到5,7-bis(3,4-dimethoxyphenyl)-9,10-dimethoxy-3H-benzo[i][1]benzoxepin-2-one
  参考文献：
  名称：

  Polyphosphoric Acid–Mediated, One-Pot, Novel Reactions to Build Polymethoxyarylnaphthalene Lignans

  摘要：

  The one-pot reaction of succinic anhydride with 1,2-dimethoxybenzene furnished two structurally complicated polymethoxyarylnaphthalene lignans, polymethoxyarylnaphthol 1 as the minor product and polymethoxynaphtho[1,2-b]oxacycloheptatrienone 2 as the major product, in the presence of a small amount of polyphosphoric acid (PPA) as catalyst at 140 degrees C and yielded 2 as a single product in good yield when a large amount of PPA as solvent was employed at 60-80 degrees C. The novel structures of 1 and 2 were elucidated from 1H NMR, 13C NMR, infrared (IR), and Electrospray ionization-mass spectrometry (ESI-MS) and further confirmed by x-ray diffractions. The possible mechanisms for the formation of 1 and 2 were also proposed.

  DOI：

  10.1080/00397910902978023

文献信息

• Polyphosphoric Acid–Mediated, One-Pot, Novel Reactions to Build Polymethoxyarylnaphthalene Lignans
  作者：Guilong Zhao、Fuxu Zhan、Zhifeng Wang、Weiren Xu、Yuli Wang、Wei Liu、Lida Tang、Jianwu Wang

  DOI：10.1080/00397910902978023

  日期：2010.1.14

  The one-pot reaction of succinic anhydride with 1,2-dimethoxybenzene furnished two structurally complicated polymethoxyarylnaphthalene lignans, polymethoxyarylnaphthol 1 as the minor product and polymethoxynaphtho[1,2-b]oxacycloheptatrienone 2 as the major product, in the presence of a small amount of polyphosphoric acid (PPA) as catalyst at 140 degrees C and yielded 2 as a single product in good yield when a large amount of PPA as solvent was employed at 60-80 degrees C. The novel structures of 1 and 2 were elucidated from 1H NMR, 13C NMR, infrared (IR), and Electrospray ionization-mass spectrometry (ESI-MS) and further confirmed by x-ray diffractions. The possible mechanisms for the formation of 1 and 2 were also proposed.