methyl 5-[(2-hydroxy-4,4-dimethyl-5-methoxycarbonyl-6-oxocyclohex-1-enyl)(4-hydroxyphenyl)methyl]-7-(4-hydroxyphenyl)-10,10-dimethyl-8-oxo-7,8,9,10,11,12-hexahydrobenzo[b][1,10]phenanthrolin-9-carboxylate | 1416441-19-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: methyl 5-[(2-hydroxy-4,4-dimethyl-5-methoxycarbonyl-6-oxocyclohex-1-enyl)(4-hydroxyphenyl)methyl]-7-(4-hydroxyphenyl)-10,10-dimethyl-8-oxo-7,8,9,10,11,12-hexahydrobenzo[b][1,10]phenanthrolin-9-carboxylate
• CAS: 1416441-19-4
• 化学式: C₄₃H₄₂N₂O₉
• 分子量: 730.814
• InChiKey: UYCBMQXYJSVBAR-UHFFFAOYSA-N

物化性质

• 熔点：
  195-196 °C
• 沸点：
  867.6±65.0 °C(predicted)
• 密度：
  1.40±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.98
• 重原子数：
  54.0
• 可旋转键数：
  6.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  172.35
• 氢给体数：
  4.0
• 氢受体数：
  11.0

反应信息

• 作为产物：
  描述：

  8-氨基喹啉 、 2,2-二甲基-4,6-二氧环己烷-1-羧酸甲酯 、 对羟基苯甲醛 以62%的产率得到methyl 5-[(2-hydroxy-4,4-dimethyl-5-methoxycarbonyl-6-oxocyclohex-1-enyl)(4-hydroxyphenyl)methyl]-7-(4-hydroxyphenyl)-10,10-dimethyl-8-oxo-7,8,9,10,11,12-hexahydrobenzo[b][1,10]phenanthrolin-9-carboxylate
  参考文献：
  名称：

  Synthesis of hydrobenzo[b]phenanthrolinone derivatives proceeding from 8-aminoquinoline, and their spectral and luminescent properties

  摘要：

  By a three-component condensation of 8-aminoquinoline, aromatic aldehydes, and 1,3-diketones accompanied by the Hofmann-Martius rearrangement hydrobenzophenanthroline derivatives were synthesized. Their spectral and luminescence properties in ethanol solution were investigated at 293 and 77 K.

  DOI：

  10.1134/s1070428012110061