heptakis[6-O-methyl-2,3-di-O-(3,5-dimethylphenylcarbamoyl)]cyclomaltoheptaose

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: heptakis[6-O-methyl-2,3-di-O-(3,5-dimethylphenylcarbamoyl)]cyclomaltoheptaose
• 英文别名: N-(3,5-dimethylphenyl)-1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecakis[[N-(3,5-dimethylphenyl)-C-hydroxycarbonimidoyl]oxy]-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl]oxy]methanimidic acid
• 化学式: C₁₇₅H₂₁₀N₁₄O₄₉
• 分子量: 3293.66
• InChiKey: AMWIBGQUGZFXQA-DFUGDBENSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  33.8
• 重原子数：
  238
• 可旋转键数：
  56
• 环数：
  29.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  779
• 氢给体数：
  14
• 氢受体数：
  63

反应信息

• 作为产物：
  描述：

  methyl-β-cyclodextrin 、 3,5-二甲基苯基异氰酸酯 以 吡啶 为溶剂， 反应 20.0h， 以75%的产率得到heptakis[6-O-methyl-2,3-di-O-(3,5-dimethylphenylcarbamoyl)]cyclomaltoheptaose
  参考文献：
  名称：

  NMR spectroscopy: a powerful tool for detecting the conformational features of symmetrical persubstituted mixed cyclomaltoheptaoses (β-cyclodextrins)

  摘要：

  The conformation in solution of exhaustively derivatized mixed cyclomaltooligosaccharides (cyclodextrins) has been defined by NMR spectroscopy. Both tilting of glucopyranose units about the glycosidic linkages and ring deviations from the C-4(1) chair conformation are detected, the entities of which are strongly dependent on the nature of the derivatizing groups. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.carres.2004.11.022

文献信息

• NMR spectroscopy: a powerful tool for detecting the conformational features of symmetrical persubstituted mixed cyclomaltoheptaoses (β-cyclodextrins)
  作者：Gloria Uccello-Barretta、Giuseppe Sicoli、Federica Balzano、Piero Salvadori

  DOI：10.1016/j.carres.2004.11.022

  日期：2005.2

  The conformation in solution of exhaustively derivatized mixed cyclomaltooligosaccharides (cyclodextrins) has been defined by NMR spectroscopy. Both tilting of glucopyranose units about the glycosidic linkages and ring deviations from the C-4(1) chair conformation are detected, the entities of which are strongly dependent on the nature of the derivatizing groups. (C) 2004 Elsevier Ltd. All rights reserved.