| 1198768-94-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1198768-94-3
• 化学式: C₇₈H₁₂₄O₄₄S₂
• 分子量: 1829.95
• InChiKey: YRQQQJXFDMQXTM-FPSGWLPQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -7.84
• 重原子数：
  124.0
• 可旋转键数：
  20.0
• 环数：
  32.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  679.48
• 氢给体数：
  22.0
• 氢受体数：
  44.0

反应信息

• 作为反应物：
  描述：

  在 sodium hydroxide 、 盐酸 作用下， 以 水 为溶剂， 反应 2.0h， 以91%的产率得到(1R,3R,4R,7R,9R,11R,12R,15R,17R,19S,20R,22R,24S,25R,27R,29S,30R,32R,34S,35R,37R,39S,40R,42R,44S,45R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R,57R,58R,59R,60R)-20,25,30,35,40,45-hexakis(hydroxymethyl)-2,5,8,10,13,16,18,21,23,26,28,31,33,36,38,41,43,46-octadecaoxaundecacyclo[42.2.2.219,22.224,27.229,32.234,37.239,42.14,9.112,17.03,7.011,15]hexacontane-47,48,49,50,51,52,53,54,55,56,57,58,59,60-tetradecol
  参考文献：
  名称：

  γ-Cyclodextrins possessing an azido group and a triisopropylbenzenesulfonyl group as useful synthetic and authentic intermediates for unsymmetrically functionalized derivatives

  摘要：

  Seven isomers of cyclomaltooctaose (gamma-cyclodextrin) whose C6s were unsymmetrically disubstituted with both an azido group and an arenesulfonyloxy group were prepared and each of them was isolated by reversed phase chromatography. The assignment of the modified positions in each regioisomers was unambiguously performed by chemical correlation with the authentic compounds and chemical conversion to the 3,6-anhydro derivatives followed by high-resolution 2D-H-1 NMR (COSY, TOCSY, and HO-HAHA) analyses. The compounds are versatile synthetic and authentic intermediates to prepare sophisticated derivatives with two different functionalities at desired positions on the molecule for supramolecular chemistry. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2009.08.061
• 作为产物：
  描述：

  2,4,6-三异丙基苯磺酰氯 、 γ-环糊精 在 吡啶 、 zinc dibromide 作用下， 以2.4%的产率得到
  参考文献：
  名称：

  γ-Cyclodextrins possessing an azido group and a triisopropylbenzenesulfonyl group as useful synthetic and authentic intermediates for unsymmetrically functionalized derivatives

  摘要：

  Seven isomers of cyclomaltooctaose (gamma-cyclodextrin) whose C6s were unsymmetrically disubstituted with both an azido group and an arenesulfonyloxy group were prepared and each of them was isolated by reversed phase chromatography. The assignment of the modified positions in each regioisomers was unambiguously performed by chemical correlation with the authentic compounds and chemical conversion to the 3,6-anhydro derivatives followed by high-resolution 2D-H-1 NMR (COSY, TOCSY, and HO-HAHA) analyses. The compounds are versatile synthetic and authentic intermediates to prepare sophisticated derivatives with two different functionalities at desired positions on the molecule for supramolecular chemistry. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2009.08.061