[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-20-yl]methyl 5-(dimethylamino)naphthalene-1-sulfonate | 142343-25-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-20-yl]methyl 5-(dimethylamino)naphthalene-1-sulfonate
• CAS: 142343-25-7
• 化学式: C₆₀H₉₁NO₄₂S
• 分子量: 1530.43
• InChiKey: WQAWVGNGOTUOBC-AOEKGBIJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -14.77
• 重原子数：
  104.0
• 可旋转键数：
  12.0
• 环数：
  32.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  659.58
• 氢给体数：
  23.0
• 氢受体数：
  43.0

反应信息

• 作为产物：
  描述：

  丹酰氯 、 γ-环糊精 在 吡啶 作用下， 反应 2.0h， 以36%的产率得到[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-20-yl]methyl 5-(dimethylamino)naphthalene-1-sulfonate
  参考文献：
  名称：

  Syntheses and Molecular Recognition Abilities of 6-O-, 2-O-, and 3-O-Dansyl-γ-Cyclodextrins

  摘要：

  通过γ-CD 与丹酰氯在不同条件下的反应，合成了 6-O-、2-O-和 3-O-丹酰-γ-CD（γ-1、γ-2 和γ-3）作为荧光传感器。它们对各种有机化合物表现出明显不同的分子识别能力。客体的分子大小和分子结构是影响这些传感器系统灵敏度的重要因素。

  DOI：

  10.1246/cl.1992.863

文献信息

• Mono-6-( O -2,4,6-triisopropylbenzenesulfonyl)-γ-cyclodextrin, a novel intermediate for the synthesis of mono-functionalised γ-cyclodextrins
  作者：Ronald Palin、Simon J.A Grove、Alan B Prosser、Ming-Qiang Zhang

  DOI：10.1016/s0040-4039(01)01934-7

  日期：2001.12

  A reaction between gamma -cyclodextrin (gamma -CD) and 2,4,6-triisopropylbenzenesulfonyl chloride in pyridine gave mono-6-(O-2,4,6-triisopropylbenzenesulfonyl)-gamma -cyclodextrin in good yield (similar to 69%) and high purity (>98%). In contrast to other sulfonylations of gamma -CD, this reaction did not give di- or tri-substituted side products and is thus useful for preparing pure mono-substituted gamma -CD derivatives. (C) 2001 Elsevier Science Ltd. All rights reserved.