2,6-bis{[6-mono(2-pyridylmethyl-amino)-β-cyclodextrin]-methyl}-4-methylphenol | 1253647-96-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2,6-bis{[6-mono(2-pyridylmethyl-amino)-β-cyclodextrin]-methyl}-4-methylphenol
• CAS: 1253647-96-9
• 化学式: C₁₀₅H₁₆₀N₄O₆₉
• 分子量: 2582.41
• InChiKey: IBIFTVUTZDTXLM-ZVBQIIMHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -25.92
• 重原子数：
  178.0
• 可旋转键数：
  24.0
• 环数：
  45.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  1120.13
• 氢给体数：
  41.0
• 氢受体数：
  73.0

反应信息

• 作为反应物：
  描述：

  2,6-bis{[6-mono(2-pyridylmethyl-amino)-β-cyclodextrin]-methyl}-4-methylphenol 、 cobalt(II) perchlorate hexahydrate 以 水 为溶剂， 以87%的产率得到C₁₀₅H₁₅₉Co₂N₄O₆₉⁽³⁺⁾*3ClO₄^(1-)*23H₂O
  参考文献：
  名称：

  Phosphate ester hydrolysis catalyzed by a dinuclear cobalt(II) complex equipped with intramolecular β-cyclodextrins

  摘要：

  Dinuclear metallohydrolases are ubiquitously involved in biological transformations. For understanding and application purpose, significant efforts have been dedicated to the structural or/and functional mimics. Herein, a dinuclear Co(II) complex, CO2L, with intramolecular (beta-CDs is presented. The (beta-CDs confine a hydrophobic microenvironment that contributes to the valence stability of the ligated Co(II) ions. Species of CO2L in aqueous solution is clarified according to the results of potentiometric titration and UV-vis titration experiments. A highly positive-charged species [Co2HL](4+) is present at quasi-neutral condition, which contributed significantly to the binding and activity toward bis(4-nitrophenyl) phosphate (BNPP) assisted by the hydrophobic interactions exerted by intramolecular beta-CDs. The k(cat)/K-M value of CO2L is determined to be 9.8 x 10(-2) M-1 s(-1) at pH 6.5 and 308 K, which exceeds that of the reported zinc analog (Zn2L) by three orders of magnitude. Unexpectedly, CO2L also catalyzes hydrolysis of a phosphate monoester, 4-nitrophenyl phosphate (NPP). The observed phosphate esterase activities are rarely reported among synthetic Co(II) complexes. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molcata.2014.10.020
• 作为产物：
  描述：

  mono-6-deoxy-6-(2-pyridylmethyl)amino-β-cyclodextrin 、 2,6-双(氯甲基)-4-甲酚 在 N,N-二异丙基乙胺 、 potassium iodide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 20.0h， 以21%的产率得到2,6-bis{[6-mono(2-pyridylmethyl-amino)-β-cyclodextrin]-methyl}-4-methylphenol
  参考文献：
  名称：

  Effect of hydrophobic interaction cooperating with double Lewis acid activation in a zinc(ii) phosphodiesterase mimic

  摘要：

  含有 β-CD 二聚体的新型二核 Zn(II) 复合物 (1) 能更有效地加速 BNPP（一种 DNA 替代物）的水解，而不是催化 HPNP（一种 RNA 替代物）的酯交换反应，其中涉及不同的机理；β-CD 起着明显不同的作用。

  DOI：

  10.1039/c0cc00838a