3-(5-[5-Bromo-3-ethyl-4-methyl-pyrrol-(2Z)-ylidenemethyl]-2-{5-[1-(3,5-dimethyl-1H-pyrrol-2-yl)-meth-(Z)-ylidene]-3-ethyl-4-methyl-5H-pyrrol-2-ylmethyl}-4-methoxycarbonylmethyl-1H-pyrrol-3-yl)-propionic acid methyl ester; hydrobromide | 136992-07-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四吡咯及其衍生物
• 英文名称: 3-(5-[5-Bromo-3-ethyl-4-methyl-pyrrol-(2Z)-ylidenemethyl]-2-{5-[1-(3,5-dimethyl-1H-pyrrol-2-yl)-meth-(Z)-ylidene]-3-ethyl-4-methyl-5H-pyrrol-2-ylmethyl}-4-methoxycarbonylmethyl-1H-pyrrol-3-yl)-propionic acid methyl ester; hydrobromide
• CAS: 136992-07-9
• 化学式: 2BrH*C₃₄H₄₁BrN₄O₄
• 分子量: 811.452
• InChiKey: LDJLBYYNLZZGNX-SETNNQDOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.0
• 重原子数：
  44.0
• 可旋转键数：
  11.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  108.9
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  3-(5-[5-Bromo-3-ethyl-4-methyl-pyrrol-(2Z)-ylidenemethyl]-2-{5-[1-(3,5-dimethyl-1H-pyrrol-2-yl)-meth-(Z)-ylidene]-3-ethyl-4-methyl-5H-pyrrol-2-ylmethyl}-4-methoxycarbonylmethyl-1H-pyrrol-3-yl)-propionic acid methyl ester; hydrobromide 在 吡啶 、 二甲基亚砜 作用下， 以32%的产率得到methyl 8,17-diethyl-12-{(methoxycarbonyl)methyl}-2,7,18-trimethylporphyrin-13-propanoate
  参考文献：
  名称：

  Total synthesis of corallistin A

  摘要：

  Corallistin A, a free porphyrin isolated from a demosponge of the Coral Sea has been synthesized as its dimethyl ester by application of Johnson's a,c-biladiene route, thus providing a definite proof of the structure that has been proposed for the natural pigment.

  DOI：

  10.1016/s0040-4039(00)92135-x
• 作为产物：
  描述：

  3,5-二甲基-1H-吡咯-2-甲酸苄酯 在 palladium on activated charcoal 氢溴酸 、 氢气 、 四氯化锡 作用下， 以 二氯甲烷 为溶剂， 生成 3-(5-[5-Bromo-3-ethyl-4-methyl-pyrrol-(2Z)-ylidenemethyl]-2-{5-[1-(3,5-dimethyl-1H-pyrrol-2-yl)-meth-(Z)-ylidene]-3-ethyl-4-methyl-5H-pyrrol-2-ylmethyl}-4-methoxycarbonylmethyl-1H-pyrrol-3-yl)-propionic acid methyl ester; hydrobromide
  参考文献：
  名称：

  Total synthesis of corallistin A

  摘要：

  Corallistin A, a free porphyrin isolated from a demosponge of the Coral Sea has been synthesized as its dimethyl ester by application of Johnson's a,c-biladiene route, thus providing a definite proof of the structure that has been proposed for the natural pigment.

  DOI：

  10.1016/s0040-4039(00)92135-x