| 72177-45-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 72177-45-8
• 化学式: C₄₁H₄₃FeN₇O₃
• 分子量: 737.685
• InChiKey: RCMGJZLEPYEQAF-BACIZWPASA-M

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：

  丙基异氰化物 、 在 sodium dodecyl-sulfate 作用下， 以 水 为溶剂， 生成
  参考文献：
  名称：

  The Stretching Frequencies of Bound Alkyl Isocyanides Indicate Two Distinct Ligand Orientations within the Distal Pocket of Myoglobin

  摘要：

  The FTIR spectra for alkyl isocyanides (CNRs) change from a single nu(CN) band centered at similar to 2175 cm(-1) to two peaks at similar to 2075 and similar to 2125 cm(-1) upon binding to sperm whale myoglobin (Mb). The low- and high-frequency peaks have been assigned to in and out conformations, respectively. In the in conformation, the ligand is pointing toward the protein interior, and the distal His64(E7) is in a closed position, donates a H-bond to the bound isocyano group, enhances back-bonding, and lowers the C-N bond order. In the out conformation, the ligand side chain points toward solvent through a channel opened by outward rotation of His64. Loss of positive polarity near the binding site causes an increase in C-N bond order. Support for this interpretation is threefold: (1) similar shifts to lower frequency occur for MbCO complexes when I-I-bond donation from L1is64(E7) occurs; (2) only one peak at similar to 2125 cm(-1) indicative of an apolar environment, is observed for CNRs bound to H64A or H64L Mb mutants or to chelated protoheme in soap micelles; and (3) the fraction of in conformation based on FTI R spectra correlates strongly with the fraction of geminate recombination after nanosecond laser photolysis. The in alkyl side chain conformation causes the photodissociated ligand to be "stuck" in the distal pocket, promoting internal rebinding, whereas the out conformation inhibits geminate recombination because part of the ligand is already in an open E7 channel, poised for rapid escape.

  DOI：

  10.1021/bi100172c