(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[4-[[2-prop-2-enoxy-3-[[1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]methyl]-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol | 1439993-07-3

• 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,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[4-[[2-prop-2-enoxy-3-[[1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]methyl]-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
• CAS: 1439993-07-3
• 化学式: C₉₆H₁₅₄N₆O₇₁
• 分子量: 2528.28
• InChiKey: BCQSSZCWLNJDBA-CBOMZRTMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -30.2
• 重原子数：
  173
• 可旋转键数：
  27
• 环数：
  44.0
• sp3杂化的碳原子比例：
  0.94
• 拓扑面积：
  1160
• 氢给体数：
  40
• 氢受体数：
  75

反应信息

• 作为产物：
  描述：

  3-[1,3-bis(prop-2-ynyloxy)propan-2-yloxy]prop-1-ene 、 6A-叠氮基-6A-脱氧-β-环糊精 在 copper(ll) sulfate pentahydrate 、 sodium ascorbate 作用下， 以 水 、 二甲基亚砜 为溶剂， 反应 1.33h， 以14%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,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[4-[[2-prop-2-enoxy-3-[[1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-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-5-yl]methyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]methyl]-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
  参考文献：
  名称：

  β-环糊精-甘油二聚体：合成和核磁共振构象分析

  摘要：

  描述了通过点击化学合成通过不同甘油样部分通过其主要面连接的新 β-环糊精二聚体。这些环糊精-甘油二聚体在水溶液中的异常行为已通过核磁共振光谱进行了研究。我们表明，根据两种环糊精之间连接臂的长度，二聚体可以在水中采用非常不同的构象：对称或假 [1] 轮烷样结构，通过一个 D-吡喃葡萄糖单元在一个 β-环糊精中翻滚。

  DOI：

  10.1002/ejoc.201201716

文献信息

• β-Cyclodextrin-Glycerol Dimers: Synthesis and NMR Conformational Analysis
  作者：Vanessa Legros、Cécile Vanhaverbeke、Florence Souard、Christophe Len、Jérôme Désiré

  DOI：10.1002/ejoc.201201716

  日期：2013.5

  The synthesis of new β-cyclodextrin dimers linked through their primary faces by different glycerol-like moieties by click chemistry is described. The unusual behaviour of these cyclodextrin–glycerol dimers in aqueous solution has been studied by NMR spectroscopy. We show that, depending on the length of the linking arm between the two cyclodextrins, the dimers could adopt very different conformations

  描述了通过点击化学合成通过不同甘油样部分通过其主要面连接的新 β-环糊精二聚体。这些环糊精-甘油二聚体在水溶液中的异常行为已通过核磁共振光谱进行了研究。我们表明，根据两种环糊精之间连接臂的长度，二聚体可以在水中采用非常不同的构象：对称或假 [1] 轮烷样结构，通过一个 D-吡喃葡萄糖单元在一个 β-环糊精中翻滚。