| 960044-89-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• CAS: 960044-89-7
• 化学式: C₁₃₆H₁₇₀N₈O₁₆
• 分子量: 2172.89
• InChiKey: KJKUZXXRHLYMPP-WQSHCZSGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  38.91
• 重原子数：
  160.0
• 可旋转键数：
  56.0
• 环数：
  18.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  306.58
• 氢给体数：
  8.0
• 氢受体数：
  17.0

反应信息

• 作为反应物：
  描述：

  以 various solvent(s) 为溶剂， 生成 、 环己酮
  参考文献：
  名称：

  Cavitands with Introverted Functionality Stabilize Tetrahedral Intermediates

  摘要：

  The synthesis and characterization of two deepened cavitand hosts with introverted functionality-functional groups directed into the cavity-is described. Two functions can be introverted, alcohol and aldehyde, and they show the formation of hemiacetals and hemiketals on binding small guests with complementary functional groups. The structures of the bound hemiacetals are determined by 1 D and 2D NMR studies. The arrangements of the guests in the cavitands enhance the equilibrium constants of carbonyl additions, K/K-ctri, between 13- and 10(5)-fold, compared to their counterparts in solution. The stabilization of the addition products is due to the prior complexation of the guests and the organized solvation provided to the tetrahedral intermediates by a network of secondary amides at the cavitand rim.

  DOI：

  10.1021/ja0756366
• 作为产物：
  描述：

  、 环己酮 以 various solvent(s) 为溶剂， 生成
  参考文献：
  名称：

  Cavitands with Introverted Functionality Stabilize Tetrahedral Intermediates

  摘要：

  The synthesis and characterization of two deepened cavitand hosts with introverted functionality-functional groups directed into the cavity-is described. Two functions can be introverted, alcohol and aldehyde, and they show the formation of hemiacetals and hemiketals on binding small guests with complementary functional groups. The structures of the bound hemiacetals are determined by 1 D and 2D NMR studies. The arrangements of the guests in the cavitands enhance the equilibrium constants of carbonyl additions, K/K-ctri, between 13- and 10(5)-fold, compared to their counterparts in solution. The stabilization of the addition products is due to the prior complexation of the guests and the organized solvation provided to the tetrahedral intermediates by a network of secondary amides at the cavitand rim.

  DOI：

  10.1021/ja0756366