| 181115-75-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 181115-75-3
• 化学式: C₄₀H₅₂O₂₄
• 分子量: 916.838
• InChiKey: QMPJJJBPJQPFKA-JTXAKJEFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -5.99
• 重原子数：
  64.0
• 可旋转键数：
  2.0
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  369.2
• 氢给体数：
  12.0
• 氢受体数：
  24.0

反应信息

• 作为反应物：
  描述：

  、 对硝基苯-Alpha-D-吡喃甘露糖苷 以 重水 为溶剂， 生成
  参考文献：
  名称：

  Carbohydrate−Carbohydrate Interactions in Water with Glycophanes as Model Systems

  摘要：

  The synthesis and conformational properties of glycophanes 2 and 3 (cyclodextrin-cyclophane hybrid receptors containing two maltose units linked by (4-hydroxymethyl) benzoic acid spacer) are described. The binding properties in water of these receptors with a series of 4-nitrophenyl glycosides with alpha- and beta-configurations at the anomeric center have been studied using H-1 NMR spectroscopy and molecular mechanics calculations. A comparison of these properties with those of glycophane 1 (an alpha,alpha-trehalose containing glycophane) and alpha-cyclodextrin (alpha CD) using the same glycosides shows the existence of a stabilizing contribution to the free energy of binding in the case of of glycophanes but not in the case of the alpha CD system. This contribution is due to carbohydrate - carbohydrate interactions between both host and guest lipophilic sugar surfaces. Glycophanes 1, 2, and 3 show similar alpha/beta selectivity on binding the ligands, despite the great flexibility of 3 related to 1 and 2. Parallels are drawn between the thermodynamic behavior of these model systems and that proposed for sugar-protein interactions.

  DOI：

  10.1021/jo9807823
• 作为产物：
  描述：

  在 水 作用下， 反应 96.0h， 生成
  参考文献：
  名称：

  麦芽糖中的两种互变糖蛋白

  摘要：

  介绍了在室温下通过酯交换相互转化的两个新糖基1和3。还描述了这些大环的合成，相互转化的性质以及初步结合和构象研究。

  DOI：

  10.1016/0040-4039(96)01021-0