2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16S,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)-44-hydroxy-36,37,38,39,40,41,42,45,46,47,48,49-dodecamethoxy-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-43-yl]oxy]acetonitrile | 1125454-51-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16S,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)-44-hydroxy-36,37,38,39,40,41,42,45,46,47,48,49-dodecamethoxy-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-43-yl]oxy]acetonitrile
• CAS: 1125454-51-4
• 化学式: C₆₃H₁₀₉NO₃₅
• 分子量: 1440.54
• InChiKey: CIGYDJFLIUADJY-VWJWSULJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -4.5
• 重原子数：
  99
• 可旋转键数：
  28
• 环数：
  21.0
• sp3杂化的碳原子比例：
  0.98
• 拓扑面积：
  358
• 氢给体数：
  1
• 氢受体数：
  36

反应信息

• 作为反应物：
  描述：

  2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16S,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)-44-hydroxy-36,37,38,39,40,41,42,45,46,47,48,49-dodecamethoxy-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-43-yl]oxy]acetonitrile 在 盐酸 、 10% Pd/C 、 氢气 作用下， 以 甲醇 、 水 为溶剂， 反应 4.0h， 以64%的产率得到
  参考文献：
  名称：

  Novel approach for synthesis of 2:1 permethylated β-cyclodextrin–C60 conjugate

  摘要：

  Amphiphilic cyclodextrin-fullerene conjugates have potential biological activity, due to their water solubility. In order to study the influence of the linker of these conjugates on solubility and aggregation, a permethylated beta-cyclodextrin-C-60 conjugate with a short linker -(CH2)(2)NHCO-, which is attached to the secondary face of beta-cyclodextrin was synthesized. Its Solubility in water and its UV spectrum in CH2Cl2 and water were investigated. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2008.12.001
• 作为产物：
  描述：

  2^II−VII,3^I,III-VII,6^I-VII-nonadeca-O-methylcyclomaltoheptaose 、 溴乙腈 在 氢氧化钾 作用下， 以 四氢呋喃 为溶剂， 反应 24.5h， 以91%的产率得到2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16S,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)-44-hydroxy-36,37,38,39,40,41,42,45,46,47,48,49-dodecamethoxy-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-43-yl]oxy]acetonitrile
  参考文献：
  名称：

  Novel approach for synthesis of 2:1 permethylated β-cyclodextrin–C60 conjugate

  摘要：

  Amphiphilic cyclodextrin-fullerene conjugates have potential biological activity, due to their water solubility. In order to study the influence of the linker of these conjugates on solubility and aggregation, a permethylated beta-cyclodextrin-C-60 conjugate with a short linker -(CH2)(2)NHCO-, which is attached to the secondary face of beta-cyclodextrin was synthesized. Its Solubility in water and its UV spectrum in CH2Cl2 and water were investigated. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2008.12.001

文献信息

• Novel approach for synthesis of 2:1 permethylated β-cyclodextrin–C60 conjugate
  作者：Zhu Guan、Yali Wang、Yong Chen、Lihe Zhang、Yongmin Zhang

  DOI：10.1016/j.tet.2008.12.001

  日期：2009.2

  Amphiphilic cyclodextrin-fullerene conjugates have potential biological activity, due to their water solubility. In order to study the influence of the linker of these conjugates on solubility and aggregation, a permethylated beta-cyclodextrin-C-60 conjugate with a short linker -(CH2)(2)NHCO-, which is attached to the secondary face of beta-cyclodextrin was synthesized. Its Solubility in water and its UV spectrum in CH2Cl2 and water were investigated. (C) 2008 Elsevier Ltd. All rights reserved.