| 129031-63-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• CAS: 129031-63-6
• 化学式: C₈₂H₈₂N₆O₇
• 分子量: 1263.59
• InChiKey: WCYQMQAWASWCCB-GOBOMXJQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  19.28
• 重原子数：
  95.0
• 可旋转键数：
  0.0
• 环数：
  17.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  172.71
• 氢给体数：
  5.0
• 氢受体数：
  9.0

反应信息

• 作为产物：
  描述：

  吡咯 、 3,5-bis<3-(2-formyl-3,5-dimethylphenoxy)propyl>-4-hydroxy-2',6'-bis<6-(2-formyl-3,5-dimethylphenoxy)hexanamido>biphenyl 在 三氟化硼乙醚 、 四氯苯醌 、 三乙胺 作用下， 生成
  参考文献：
  名称：

  Pendant-capped porphyrins. 1. The synthesis of a biphenyl pendant-capped iron(III) porphyrin model of catalase

  摘要：

  A phenol pendant-capped porphyrin ((PHPCP)H2) and its iron(III) complex ((PPCP)Fe(III)) have been synthesized. H-1 and C-13 NMR were used to characterize all intermediates leading to the final product. In addition, the heteronuclear C-13-H-1 shift correlation experiment was used to further characterize the tetraaldehyde precursor of the pendant-capped porphyrin. Proton and carbon chemical shifts for the free base porphyrin (PHPCP)H2 were assigned by using one-dimensional NMR experiments (including C-13 APT) and two-dimensional homonuclear COSY and ROESY experiments. In (PHPCP)H2, the phenol that provides the ligand is hung from the ceiling of a vaulted dome or tepee with protected walls supported by four legs that are anchored to the 2-position of the phenyl rings at the 5,10,15,20-meso-carbons of (TPP)H2. In the ground-state structure of (PPCP)Fe(III), the phenol is dissociated such that the resultant phenolate species is ligated to the high-spin (S = 5/2) iron(III). Ligation of phenolate and iron moieties is established by (i) comparison of H-1 NMR to the H-1 NMR of the phenolate complex of [(TPP)Fe(III)]+; (ii) comparison of the UV/vis spectrum to that for the phenolate complex of [(TPP)Fe(III)]+; (iii) disappearance of the O-H stretch in the IR accompanying complexation of (PHPCP)H2 with Fe(III); and (iv) laser desorption mass spectroscopy. At the active site of catalase, the protoporphyrin-IX iron(III) is ligated to the phenolate form of a tyrosine residue.

  DOI：

  10.1021/ja00021a042