[4-Hydroxy-3-(4-methanesulfonyloxy-3-methoxy-phenyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinolin-4-yl]-acetic acid ethyl ester | 375387-00-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四氢异喹啉
• 英文名称: [4-Hydroxy-3-(4-methanesulfonyloxy-3-methoxy-phenyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinolin-4-yl]-acetic acid ethyl ester
• CAS: 375387-00-1
• 化学式: C₂₃H₂₉NO₉S
• 分子量: 495.551
• InChiKey: LUDGHIWGUVYDRW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.04
• 重原子数：
  34.0
• 可旋转键数：
  9.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  129.62
• 氢给体数：
  2.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  [4-Hydroxy-3-(4-methanesulfonyloxy-3-methoxy-phenyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinolin-4-yl]-acetic acid ethyl ester 在 硫酸 、 potassium carbonate 作用下， 以 丙酮 为溶剂， 生成
  参考文献：
  名称：

  Synthesis, biological activity and comparative analysis of DNA binding affinities and human DNA topoisomerase I inhibitory activities of novel 12-alkoxy-benzo[c]phenanthridinium salts

  摘要：

  New antitumor 12-alkoxy-benzo[c]phenanthridinium derivatives were obtained in high yields through multistep syntheses. Analysis of DNA binding and human DNA topoisomerase I inhibitory activities demonstrates that new compounds. combining 2, 6, and 12 substitutions, interact strongly with DNA and exhibit important topoisomerase I inhibition. The cytotoxicities against solid tumor cell lines are also determined and compared with those for fagaronine and ethoxidine. (C) 2001 Elsevier Science Ltd All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00520-0
• 作为产物：
  描述：

  3,4-二甲氧基苄胺 在 氢氟酸 、 sodium chloride 、 锌 作用下， 以 1,4-二氧六环 、 乙醇 、 水 为溶剂， 生成 [4-Hydroxy-3-(4-methanesulfonyloxy-3-methoxy-phenyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinolin-4-yl]-acetic acid ethyl ester
  参考文献：
  名称：

  Synthesis, biological activity and comparative analysis of DNA binding affinities and human DNA topoisomerase I inhibitory activities of novel 12-alkoxy-benzo[c]phenanthridinium salts

  摘要：

  New antitumor 12-alkoxy-benzo[c]phenanthridinium derivatives were obtained in high yields through multistep syntheses. Analysis of DNA binding and human DNA topoisomerase I inhibitory activities demonstrates that new compounds. combining 2, 6, and 12 substitutions, interact strongly with DNA and exhibit important topoisomerase I inhibition. The cytotoxicities against solid tumor cell lines are also determined and compared with those for fagaronine and ethoxidine. (C) 2001 Elsevier Science Ltd All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00520-0