(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-[2-[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]ethoxy]ethoxy]ethoxymethyl]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 | 1020665-03-5

• 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-[2-[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]ethoxy]ethoxy]ethoxymethyl]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: 1020665-03-5
• 化学式: C₉₆H₁₅₆N₆O₇₂
• 分子量: 2546.29
• InChiKey: CIVFHBGFIYXKPZ-CBOMZRTMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -31
• 重原子数：
  174
• 可旋转键数：
  29
• 环数：
  44.0
• sp3杂化的碳原子比例：
  0.96
• 拓扑面积：
  1170
• 氢给体数：
  40
• 氢受体数：
  76

反应信息

• 作为反应物：
  描述：

  (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-[2-[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]ethoxy]ethoxy]ethoxymethyl]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 、 辛可宁 以 aq. phosphate buffer 为溶剂， 生成
  参考文献：
  名称：

  三唑桥连的双（β环糊精）的分子结合的行为对朝金鸡纳生物碱†

  摘要：

  通过点击反应以高收率合成了三个具有1,2,3-三唑部分和不同长度的聚醚链的双桥双（β-环糊精）3-5。它们对四种金鸡纳生物碱的结合亲和力，即辛可宁， 辛可尼定， 奎宁， 和 奎尼丁已通过分光光度滴定和2D NMR光谱进行了定量研究。光谱分析表明，与天然β-和γ-环糊精相比，具有刚性间隔基的桥联双（β-环糊精）具有增强的与所选底物的分子结合能力。此外，从宿主-客体复合物的结合几何学角度讨论了导致桥联双（β-环糊精）对金鸡纳生物碱光物理行为显着差异的因素，揭示了含氮原子的芳环奎宁被容纳在3的腔中，而的环辛可宁， 辛可尼定， 和 奎尼丁 它们位于环糊精腔外，并暴露于水性介质中。

  DOI：

  10.1039/c3nj00193h
• 作为产物：
  描述：

  6A-叠氮基-6A-脱氧-β-环糊精 、 丙炔基-三聚乙二醇-丙炔基 在 copper(ll) sulfate pentahydrate 、 sodium ascorbate 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 24.17h， 以70%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-[2-[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]ethoxy]ethoxy]ethoxymethyl]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：

  三唑桥连的双（β环糊精）的分子结合的行为对朝金鸡纳生物碱†

  摘要：

  通过点击反应以高收率合成了三个具有1,2,3-三唑部分和不同长度的聚醚链的双桥双（β-环糊精）3-5。它们对四种金鸡纳生物碱的结合亲和力，即辛可宁， 辛可尼定， 奎宁， 和 奎尼丁已通过分光光度滴定和2D NMR光谱进行了定量研究。光谱分析表明，与天然β-和γ-环糊精相比，具有刚性间隔基的桥联双（β-环糊精）具有增强的与所选底物的分子结合能力。此外，从宿主-客体复合物的结合几何学角度讨论了导致桥联双（β-环糊精）对金鸡纳生物碱光物理行为显着差异的因素，揭示了含氮原子的芳环奎宁被容纳在3的腔中，而的环辛可宁， 辛可尼定， 和 奎尼丁 它们位于环糊精腔外，并暴露于水性介质中。

  DOI：

  10.1039/c3nj00193h

文献信息

• Molecular binding behaviors of triazole-bridged bis(β-cyclodextrin)s towards cinchona alkaloids
  作者：Ying-Ming Zhang、Hong-Zhong Chen、Yong Chen、Fei Ding、Yu Liu

  DOI：10.1039/c3nj00193h

  日期：——

  in photophysical behaviors of bridged bis(β-cyclodextrin)s towards cinchona alkaloids are discussed from the viewpoint of the binding geometry of host–guest complexes, revealing that the aromatic ring containing the nitrogen atom of quinine is accommodated in the cavity of 3, whereas the rings of cinchonine, cinchonidine, and quinidine are located out of the cavity of the cyclodextrin and are exposed

  通过点击反应以高收率合成了三个具有1,2,3-三唑部分和不同长度的聚醚链的双桥双（β-环糊精）3-5。它们对四种金鸡纳生物碱的结合亲和力，即辛可宁， 辛可尼定， 奎宁， 和 奎尼丁已通过分光光度滴定和2D NMR光谱进行了定量研究。光谱分析表明，与天然β-和γ-环糊精相比，具有刚性间隔基的桥联双（β-环糊精）具有增强的与所选底物的分子结合能力。此外，从宿主-客体复合物的结合几何学角度讨论了导致桥联双（β-环糊精）对金鸡纳生物碱光物理行为显着差异的因素，揭示了含氮原子的芳环奎宁被容纳在3的腔中，而的环辛可宁， 辛可尼定， 和 奎尼丁 它们位于环糊精腔外，并暴露于水性介质中。