(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-[[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]phenoxy]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 | 1107602-72-1

• 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-[[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]phenoxy]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: 1107602-72-1
• 化学式: C₉₆H₁₄₈N₆O₇₀
• 分子量: 2506.23
• InChiKey: JPHQAAFCNSUMJW-CBOMZRTMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -28.8
• 重原子数：
  172
• 可旋转键数：
  22
• 环数：
  45.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  1150
• 氢给体数：
  40
• 氢受体数：
  74

反应信息

• 作为产物：
  描述：

  1,2-bis(prop-2-ynyloxy)benzene 、 6A-叠氮基-6A-脱氧-β-环糊精 在 sodium ascorbate 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 以53%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-[[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]phenoxy]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：

  Click chemistry as an efficient tool to access β-cyclodextrin dimers

  摘要：

  The Cu(I)-catalyzed azide-alkyne cycloaddition has enabled practical and efficient preparation of hydroxylated, permethylated and peracylated beta-cyclodextrin dimers in good yields starting from mono-6-azido-beta-cyclodextrin and ortho-, meta- or para-bis-(prop-2-ynyloxy)benzenes as spacers. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2008.05.095

文献信息

• Click chemistry as an efficient tool to access β-cyclodextrin dimers
  作者：Maxime Mourer、Frédéric Hapiot、Eric Monflier、Stéphane Menuel

  DOI：10.1016/j.tet.2008.05.095

  日期：2008.7

  The Cu(I)-catalyzed azide-alkyne cycloaddition has enabled practical and efficient preparation of hydroxylated, permethylated and peracylated beta-cyclodextrin dimers in good yields starting from mono-6-azido-beta-cyclodextrin and ortho-, meta- or para-bis-(prop-2-ynyloxy)benzenes as spacers. (c) 2008 Elsevier Ltd. All rights reserved.