Acetic acid (R)-5-chloro-3-((1E,3E)-3,5-dimethyl-hepta-1,3-dienyl)-8-methoxy-7-methyl-6-oxo-6,7-dihydro-isoquinolin-7-yl ester

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: Acetic acid (R)-5-chloro-3-((1E,3E)-3,5-dimethyl-hepta-1,3-dienyl)-8-methoxy-7-methyl-6-oxo-6,7-dihydro-isoquinolin-7-yl ester
• 英文别名: 8-O-methylsclerotiorinamine；[(7R)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-7-methyl-6-oxoisoquinolin-7-yl] acetate
• 化学式: C₂₂H₂₆ClNO₄
• 分子量: 403.906
• InChiKey: XEYGOCHZSYIFRN-BEFCGSBYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  28
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  65
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  Acetic acid (R)-5-chloro-3-((1E,3E)-3,5-dimethyl-hepta-1,3-dienyl)-8-methoxy-7-methyl-6-oxo-6,7-dihydro-isoquinolin-7-yl ester 、 碘甲烷 以 乙腈 为溶剂， 生成 3-N-methylsclerotiorinamine
  参考文献：
  名称：

  8-O-Methylsclerotiorinamine, Antagonist of the Grb2−SH2 Domain, Isolated from Penicillium multicolor

  摘要：

  A new secondary metabolite, 8-O-methylsclerotiorinamine (1), was isolated from a strain of Penicillium multicolor, and its structure was established using NMR spectroscopy and chemical evidence. The metabolite inhibited significantly the binding between the Grb2-SH2 domain and the phosphopeptide derived from the Shc protein and also blocked the protein-protein interactions of Grb2-Shc in cell-based experiments, with IC50 values of 5.3 and 50 mu M, respectively.

  DOI：

  10.1021/np0001169