| 163236-08-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 163236-08-6
• 化学式: CH₄O*C₂₆H₂₃FeN₄O₃*ClO₄
• 分子量: 626.833
• InChiKey: RHLYIJXEJSDIII-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  生成
  参考文献：
  名称：

  Chiou, Yu-Min; Que Jr., Lawrence, Journal of the American Chemical Society, 1995, vol. 117, # 14, p. 3999 - 4013

  摘要：

  DOI：
• 作为产物：
  描述：

  iron(II) perchlorate hexahydrate 、 苯基乙醛酸钠 、 三(2-吡啶基甲基)胺 在 (C₂H₅)3N 作用下， 以 甲醇 为溶剂， 生成
  参考文献：
  名称：

  Chiou, Yu-Min; Que Jr., Lawrence, Journal of the American Chemical Society, 1995, vol. 117, # 14, p. 3999 - 4013

  摘要：

  DOI：

文献信息

• Model Studies of .alpha.-Keto Acid-Dependent Nonheme Iron Enzymes: Nitric Oxide Adducts of [FeII(L)(O2CCOPh)](ClO4) Complexes
  作者：Yu-Min Chiou、Lawrence Que

  DOI：10.1021/ic00116a020

  日期：1995.6

  To model the putative dioxygen-bound active-site structure of alpha-keto acid-dependent nonheme iron enzymes, the nitrosyl adducts of iron(II)-alpha-keto carboxylate complexes were prepared by the treatment of [Fe-II(L)(BF)](+) complexes with NO, where L is tris ((6-methyl-2-pyridyl)methy)amine (6TLA) or tris(2-pyridylmethyl)amine (TPA) and BF is benzoylformate. [Fe-II(6TLA)(BF)](ClO4) (1) reversibly binds NO to afford the nitrosyl adduct [Fe(6TLA)(BF)(NO)](ClO4) (3), while [Fe-II(TPA)(BF)](ClO4) (2) reacts with NO irreversibly to form [Fe(TPA)-(BF)(NO)](ClO4) (4). The difference in the binding affinities of NO for 1 and 2 correlates with the higher redox potential of 1 (+870 mV vs NHE) relative to that of 2 (+340 mV) and is reflected in the H-1 NMR properties of 3 and 4. Both nitrosyl adducts have an FeNO}(7) configuration based on the Enemark-Feltham nomenclature and exhibit characteristic S = 3/2 EPR signals with axial g values of 4 and 2. An X-ray diffraction study of 4 reveals a six-coordinate iron-TPA complex in which the nitrosyl ligand binds trans to the amine nitrogen and cis to the monodentate BF ligand. The Fe-N-O angles in the two crystallographically independent conformational isomers of 4 are 162(2) and 155(2)degrees with Fe-NO bond lengths of 1.70(2) and 1,74(2) Angstrom, respectively. Crystal data are as follows: triclinic space group P1; a = 8.47(1) Angstrom, b = 11.746(8) Angstrom, c = 15.20(1) Angstrom; alpha = 90.60(7)degrees, beta = 99.20 (9)degrees, gamma = 104.30 (7)degrees; V = 1447(5) Angstrom(3); Z = 1; R = 0.084 and R(w) = 0.076. Complexes 3 and 4 exhibit spectroscopic features comparable to those of nitrosyl adducts of several mononuclear nonheme iron proteins. Thus, the title compounds serve as models for the proposed nitrosyl (or dioxygen) adducts for the iron-cofactor complexes in a-keto acid-dependent nonheme iron enzymes.