4-methylimidazole-2,5-d2 | 115482-88-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-methylimidazole-2,5-d2
• 英文别名: 1,2,4-Trideuterio-5-methylimidazole；1,2,4-trideuterio-5-methylimidazole
• CAS: 115482-88-7
• 化学式: C₄H₆N₂
• 分子量: 85.0812
• InChiKey: XLSZMDLNRCVEIJ-GTDALWBISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  6
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  28.7
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  4-methylimidazole-2,5-d2 在 水 作用下， 生成 4-methylimidazole-5-d1
  参考文献：
  名称：

  Vibrational analysis of the imidazolate ring

  摘要：

  IR and Raman spectra have been investigated for imidazolate and 4-methylimidazolate including five and three deuterated analogs, respectively. Assignment of the observed IR and Raman bands has been made on the basis of isotopic frequency shifts, Raman polarization properties, and normal coordinate calculations. The calculated normal frequencies are in good agreement with experimental ones: the average error below 1600 cm-1 is 4.5 cm-1 for 104 in-plane vibrations and 3.8 cm-1 for 43 out-of-plane vibrations. The calculated vibrational modes are useful in analyzing the Raman bands of histidine residues in proteins.

  DOI：

  10.1016/0584-8539(94)e0073-j
• 作为产物：
  描述：

  4-甲基咪唑 在 重水 作用下， 反应 96.0h， 生成 4-methylimidazole-2,5-d2
  参考文献：
  名称：

  Vibrational analysis of the imidazolate ring

  摘要：

  IR and Raman spectra have been investigated for imidazolate and 4-methylimidazolate including five and three deuterated analogs, respectively. Assignment of the observed IR and Raman bands has been made on the basis of isotopic frequency shifts, Raman polarization properties, and normal coordinate calculations. The calculated normal frequencies are in good agreement with experimental ones: the average error below 1600 cm-1 is 4.5 cm-1 for 104 in-plane vibrations and 3.8 cm-1 for 43 out-of-plane vibrations. The calculated vibrational modes are useful in analyzing the Raman bands of histidine residues in proteins.

  DOI：

  10.1016/0584-8539(94)e0073-j

文献信息

• Resonance Raman studies of dioxygen adducts of cobalt-substituted heme proteins and model compounds. Vibrationally coupled dioxygen and the issues of multiple structures and distal side hydrogen bonding
  作者：Alan. Bruha、James R. Kincaid

  DOI：10.1021/ja00226a014

  日期：1988.8

  dioxygen is hydrogen bonded to the distal histidylimidazole in these protein systems. However, the present interpretation argues that the frequency shifts of u ( ~ ~ O ' ~ O ) observed upon replacement of H20 by D20 cannot be taken as evidence for this distal side hydrogen bonding. Finally, it is suggested that the spectroscopic consequences of such coupling not only complicate the interpretation of oxygen

  钴取代血红素蛋白的氧加合物的共振拉曼 (RR) 光谱已在氧-氧拉伸区域进行了仔细研究。研究中包括肌红蛋白 (Mb,)、血红蛋白 (Hbco) 的钴类似物及其分离的亚基 (ace 和 pc0) 以及铁/钴混合血红蛋白杂化物，l 6 0 , , IsO2 的光谱, 和扰氧 (1602:160-'80:'802, 1:2:1) 加合物在正常 (H2O) 和氘化 (D20) 缓冲液中对每种蛋白质进行了测量。H 2 0 溶液中位于 -1 135、-1098 和 -1065 cm-' 处的强带用 v ( '~O'~O) 、~ ( ' ~ 0 ' ~ 0 ) 和 V ( ~ ~ O ' ~ O ) ，分别。这些带在 D20 溶液中的位移和特定同位素氧加合物光谱中较弱特征的选择性出现被解释为 v ( 0 0 ) 与近端和/或远端组氨咪唑的内部模式振动耦合的结果。这种解释的合理性得到了在模型复合系统中观察到