3-[(1Z,5Z,9Z,14Z)-(7S,12R)-18-(2-Methoxycarbonyl-ethyl)-7,12-bis-methoxycarbonylmethyl-3,7,12,17-tetramethyl-8,13-dioxo-7,8,12,13,22,24-hexahydro-porphin-2-yl]-propionic acid methyl ester | 147642-37-3

• 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-[(1Z,5Z,9Z,14Z)-(7S,12R)-18-(2-Methoxycarbonyl-ethyl)-7,12-bis-methoxycarbonylmethyl-3,7,12,17-tetramethyl-8,13-dioxo-7,8,12,13,22,24-hexahydro-porphin-2-yl]-propionic acid methyl ester
• CAS: 147642-37-3
• 化学式: C₃₈H₄₂N₄O₁₀
• 分子量: 714.772
• InChiKey: WABXJRIVDIVUAJ-WZQUUHFDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.74
• 重原子数：
  52.0
• 可旋转键数：
  10.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  196.7
• 氢给体数：
  2.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  3-[(1Z,5Z,9Z,14Z)-(7S,12R)-18-(2-Methoxycarbonyl-ethyl)-7,12-bis-methoxycarbonylmethyl-3,7,12,17-tetramethyl-8,13-dioxo-7,8,12,13,22,24-hexahydro-porphin-2-yl]-propionic acid methyl ester 生成 (E)-3-[(1Z,5Z,9Z,14Z)-(7S,12R)-18-(2-Methoxycarbonyl-ethyl)-7,12-bis-methoxycarbonylmethyl-3,7,12,17-tetramethyl-8,13-dioxo-7,8,12,13,22,24-hexahydro-porphin-2-yl]-acrylic acid methyl ester
  参考文献：
  名称：

  A convenient synthesis of the nitrite reducing cofactor heme d1 from hematoporphyrin

  摘要：

  The nitrite reducing cofactor heme d1 1 or ent-1 has been synthesized in few synthetic steps, starting from readily accessible hematoporphyrinester rac-2. A single crystal structure analysis of the synthesized target molecule unequivocally establishes the so far unknown relative configuration of heme d1.

  DOI：

  10.1016/s0040-4039(00)77710-0
• 作为产物：
  描述：

  methyl 3-[8,13-bis(1-hydroxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate 在 4 A molecular sieve 作用下， 以 xylene 为溶剂， 反应 2.0h， 生成 3-[(1Z,5Z,9Z,14Z)-(7S,12R)-18-(2-Methoxycarbonyl-ethyl)-7,12-bis-methoxycarbonylmethyl-3,7,12,17-tetramethyl-8,13-dioxo-7,8,12,13,22,24-hexahydro-porphin-2-yl]-propionic acid methyl ester
  参考文献：
  名称：

  A convenient synthesis of the nitrite reducing cofactor heme d1 from hematoporphyrin

  摘要：

  The nitrite reducing cofactor heme d1 1 or ent-1 has been synthesized in few synthetic steps, starting from readily accessible hematoporphyrinester rac-2. A single crystal structure analysis of the synthesized target molecule unequivocally establishes the so far unknown relative configuration of heme d1.

  DOI：

  10.1016/s0040-4039(00)77710-0