| 1370514-60-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1370514-60-5
• 化学式: C₁₂H₁₀O₂*C₅₄H₉₆O₃₀
• 分子量: 1411.55
• InChiKey: UJRVCLCSHKPHOU-PTMMIBSJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.35
• 重原子数：
  98.0
• 可旋转键数：
  25.0
• 环数：
  24.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  303.2
• 氢给体数：
  0.0
• 氢受体数：
  32.0

反应信息

• 作为产物：
  描述：

  2-萘甲酸甲酯 、 hexakis(2,3,6-tri-O-methyl)-α-cyclodextrin 以 水 为溶剂， 生成
  参考文献：
  名称：

  Improving inclusion capabilities of permethylated cyclodextrins by appending a cap-like aromatic moiety

  摘要：

  Steady-state and time-resolved fluorescence techniques have been employed in the study of the complexation of methyl 2-naphthalenecarboxylate (2MN), a fluorescent probe, with 2(I),3(I)-O-(o-Xylylene)-per-O-Me-alpha-, -beta-, and -gamma-cyclodextrins (Xm alpha-, Xm beta-, and Xm gamma CDs, respectively), which have also the capability of self-aggregate. The influence of the xylylene moiety was assessed by comparing the data of 2MN complexation by Xm alpha-, Xm beta-, and Xm gamma CD with those obtained for their fully permethylated m alpha-, m beta-, and m gamma CD counterparts. The 2MN emission spectrum shows two overlapping electronic bands whose ratio of intensities, R, is very sensitive to the polarity of the surrounding medium. The stoichiometry, the complex formation constants and the Delta H-0 and Delta S-0 as parameters upon inclusion were obtained from the variations in R and as a function of CD concentration and temperature. 2MN forms 1:1 stoichiometry complexes with all the CDs. Molecular Mechanics and Molecular Dynamics calculations were performed to simulate the complexation processes in the presence of water, determine their preferred structures, and ascertain the host-guest interactions at play. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.02.037