6-benzyloxy-7-methoxy-1-[1-(4-benzyloxy-3-methoxyphenyl)-2-(2-methoxymethoxyphenyl)-2-oxoethyl]isoquinoline | 422566-52-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 6-benzyloxy-7-methoxy-1-[1-(4-benzyloxy-3-methoxyphenyl)-2-(2-methoxymethoxyphenyl)-2-oxoethyl]isoquinoline
• 英文别名: 1-[2-(Methoxymethoxy)phenyl]-2-(7-methoxy-6-phenylmethoxyisoquinolin-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)ethanone
• CAS: 422566-52-7
• 化学式: C₄₁H₃₇NO₇
• 分子量: 655.747
• InChiKey: CQDQYEAKVSDLTN-UHFFFAOYSA-N

物化性质

• 熔点：
  147-150 °C
• 沸点：
  794.2±60.0 °C(predicted)
• 密度：
  1.220±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.9
• 重原子数：
  49
• 可旋转键数：
  15
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  85.3
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  6-benzyloxy-7-methoxy-1-[1-(4-benzyloxy-3-methoxyphenyl)-2-(2-methoxymethoxyphenyl)-2-oxoethyl]isoquinoline 在 palladium hydroxide - carbon 盐酸 、 氢气 、 三乙胺 作用下， 以 甲醇 、 乙酸乙酯 为溶剂， 20.0~70.0 ℃ 、101.33 kPa 条件下， 反应 32.5h， 生成 10-Hydroxy-13-(4-hydroxy-3-methoxy-phenyl)-11-methoxy-5-oxa-6b-aza-dibenzo[a,i]fluoren-6-one
  参考文献：
  名称：

  Synthesis and Structure−Activity Relationship Study of Lamellarin Derivatives

  摘要：

  Ten derivatives (3-12) of marine alkaloid lamellarin D (1) were synthesized and evaluated for cytotoxicity against a HeLa cell line in an effort to examine their structure-activity relationships. It appeared that the hydroxyl groups at positions C-8 and C-20 of 1 were important structural requirements for cytotoxic activity, while the hydroxyl group at C-14 and the two methoxy groups at C-13 and C-21 were not necessary for the activity.

  DOI：

  10.1021/np0104525
• 作为产物：
  描述：

  水杨酸甲酯 在 sodium hydride 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 2.0h， 生成 6-benzyloxy-7-methoxy-1-[1-(4-benzyloxy-3-methoxyphenyl)-2-(2-methoxymethoxyphenyl)-2-oxoethyl]isoquinoline
  参考文献：
  名称：

  Synthesis and Structure−Activity Relationship Study of Lamellarin Derivatives

  摘要：

  Ten derivatives (3-12) of marine alkaloid lamellarin D (1) were synthesized and evaluated for cytotoxicity against a HeLa cell line in an effort to examine their structure-activity relationships. It appeared that the hydroxyl groups at positions C-8 and C-20 of 1 were important structural requirements for cytotoxic activity, while the hydroxyl group at C-14 and the two methoxy groups at C-13 and C-21 were not necessary for the activity.

  DOI：

  10.1021/np0104525