mono-6-deoxy-6-(2-methylpyridinium)-β-cyclodextrin-p-toluenesulfonate | 1403607-65-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: mono-6-deoxy-6-(2-methylpyridinium)-β-cyclodextrin-p-toluenesulfonate
• CAS: 1403607-65-7
• 化学式: C₇H₇O₃S*C₄₈H₇₆NO₃₄
• 分子量: 1382.31
• InChiKey: LHIBGFOGPBWJRM-BRBYOAHWSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -13.03
• 重原子数：
  94.0
• 可旋转键数：
  9.0
• 环数：
  23.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  594.9
• 氢给体数：
  20.0
• 氢受体数：
  37.0

反应信息

• 作为反应物：
  描述：

  mono-6-deoxy-6-(2-methylpyridinium)-β-cyclodextrin-p-toluenesulfonate 、 1-methyl-2-(methylthio)quinolinium iodide 在 哌啶 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 5.0h， 以17%的产率得到mono-6-deoxy-6-[2-(1-methyl-2-quinoline methyne) pyridinium]-β-cyclodextrin iodide
  参考文献：
  名称：

  Synthesis, spectral properties of cyanine dyes-β-cyclodextrin and their application as the supramolecular host with spectroscopic probe

  摘要：

  Six new cyanine dye functionalised beta-cyclodextrins were designed and synthesized to improve the drawback of the inadequate chromophore in beta-cyclodextrin and to be suitable for the study of supramolecular interactions directly by visible spectroscopy. The dye structures were confirmed by H-1 NMR, IR, UV-Vis and HRMS. The UV-Vis spectra of the new cyanine dyes in different solvents were investigated. The inclusion behaviour of a quinocyanine derived beta-cyclodextrin dye which was used as the supramolecular host with 1-adamantanol or vitamin B-6 was investigated. The results indicated that the stoichiometry for the inclusion complex of the quinocyanine derived beta-cyclodextrin dye and both 1-adamantanol and vitamin B-6 was 1:1, and their inclusion constants were 9.39 x 10(4) L/mol and 6.14 x 10(2) L/mol, respectively. The quinocyanine derived beta-cyclodextrin dye was also used as the supramolecular host for the analysis of vitamin B-6 in tablets with satisfactory results. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2012.08.010
• 作为产物：
  描述：

  碳酸甲丙酯 、 mono-6-deoxy-6-(p-toluenesulfonyl)-β-cyclodextrin 反应 12.0h， 以87%的产率得到mono-6-deoxy-6-(2-methylpyridinium)-β-cyclodextrin-p-toluenesulfonate
  参考文献：
  名称：

  Synthesis, spectral properties of cyanine dyes-β-cyclodextrin and their application as the supramolecular host with spectroscopic probe

  摘要：

  Six new cyanine dye functionalised beta-cyclodextrins were designed and synthesized to improve the drawback of the inadequate chromophore in beta-cyclodextrin and to be suitable for the study of supramolecular interactions directly by visible spectroscopy. The dye structures were confirmed by H-1 NMR, IR, UV-Vis and HRMS. The UV-Vis spectra of the new cyanine dyes in different solvents were investigated. The inclusion behaviour of a quinocyanine derived beta-cyclodextrin dye which was used as the supramolecular host with 1-adamantanol or vitamin B-6 was investigated. The results indicated that the stoichiometry for the inclusion complex of the quinocyanine derived beta-cyclodextrin dye and both 1-adamantanol and vitamin B-6 was 1:1, and their inclusion constants were 9.39 x 10(4) L/mol and 6.14 x 10(2) L/mol, respectively. The quinocyanine derived beta-cyclodextrin dye was also used as the supramolecular host for the analysis of vitamin B-6 in tablets with satisfactory results. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2012.08.010