| 134864-21-4

• 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
• CAS: 134864-21-4
• 化学式: C₃₇H₄₄N₄O₇S
• 分子量: 688.845
• InChiKey: IFNLJHJMZVVSMJ-LZUTUTKMSA-N

物化性质

• 沸点：
  936.6±65.0 °C(Predicted)
• 密度：
  1.321±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.93
• 重原子数：
  49.0
• 可旋转键数：
  15.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  162.61
• 氢给体数：
  5.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  在 锂硼氢 作用下， 生成 bilirubin dimethylester
  参考文献：
  名称：

  Reduction of a bilindione-10-thiol-adduct as a model of the reduction step of the biliverdin reductase system

  摘要：

  Biliverdin dimethyl ester and its 10-thioethanol addition product are reduced by LiBH4 with similar reaction velocities as derived from NMR experiments. This reaction serves as a model of the biliverdin reductase system. According to this model the addition of the enzyme thiol group to position 10 of biliverdin primarily serves as the binding and orienting mode. It is obviously not intended as such to accelerate the velocity of the reduction step.

  DOI：

  10.1007/bf00810832
• 作为产物：
  描述：

  3-[2-[(E)-[3-(3-甲氧基-3-氧代-丙基)-4-甲基-5-[(E)-(3-甲基-5-氧代-4-乙烯基-吡咯-2-亚基)甲基]吡咯-2-亚基]甲基]-4-甲基-5-[(E)-(4-甲基-5-氧代-3-乙烯基-吡咯-2-亚基)甲基]-1H-吡咯-3-基]丙酸甲酯 、 2-巯基乙醇 生成
  参考文献：
  名称：

  Reduction of a bilindione-10-thiol-adduct as a model of the reduction step of the biliverdin reductase system

  摘要：

  Biliverdin dimethyl ester and its 10-thioethanol addition product are reduced by LiBH4 with similar reaction velocities as derived from NMR experiments. This reaction serves as a model of the biliverdin reductase system. According to this model the addition of the enzyme thiol group to position 10 of biliverdin primarily serves as the binding and orienting mode. It is obviously not intended as such to accelerate the velocity of the reduction step.

  DOI：

  10.1007/bf00810832