13,22,36,45-Tetrakis[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-47,48,49,50,51,52-hexazaheptacyclo[41.3.1.14,8.111,15.120,24.127,31.134,38]dopentaconta-1(46),4,7,11,13,15(51),20(50),21,23,27,30,34,36,38(48),43(47),44-hexadecaen-2,9,16,18,25,32,39,41-octayne-6,29-dione | 1287261-88-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 13,22,36,45-Tetrakis[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-47,48,49,50,51,52-hexazaheptacyclo[41.3.1.14,8.111,15.120,24.127,31.134,38]dopentaconta-1(46),4,7,11,13,15(51),20(50),21,23,27,30,34,36,38(48),43(47),44-hexadecaen-2,9,16,18,25,32,39,41-octayne-6,29-dione
• CAS: 1287261-88-4
• 化学式: C₁₁₄H₁₅₄N₆O₃₈
• 分子量: 2216.49
• InChiKey: SIZSXDKSBOGOKD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  158
• 可旋转键数：
  100
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  442
• 氢给体数：
  2
• 氢受体数：
  44

反应信息

• 作为产物：
  描述：

  2,6-bis[2-[6-ethynyl-4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pyridin-2-yl]ethynyl]-1H-pyridin-4-one 在 吡啶 、 copper diacetate 作用下， 反应 4.0h， 以21%的产率得到13,22,36,45-Tetrakis[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-47,48,49,50,51,52-hexazaheptacyclo[41.3.1.14,8.111,15.120,24.127,31.134,38]dopentaconta-1(46),4,7,11,13,15(51),20(50),21,23,27,30,34,36,38(48),43(47),44-hexadecaen-2,9,16,18,25,32,39,41-octayne-6,29-dione
  参考文献：
  名称：

  Selective Binding of D_2h-Symmetrical, Acetylene-Linked Pyridine/Pyridone Macrocycles to Maltoside

  摘要：

  A macrocyclic host molecule having pyridine-pyridone-pyridine modules for saccharide recognition was prepared by Cu(II)-mediated oxidative homocoupling of a tandem diethynyl precursor. In CH2Cl2, the host molecule associated with dodecyl beta-maltoside much more strongly K-a = 1.4 x 10(6) M-1) than with octyl monohexosides (K-a = ca. 2 x 10(3) to 1 x 10(4) M-1), accompanied with induced CDs. An all-pyridine macrocyclic host was also studied, and its binding strength with saccharides was weaker than that for the pyridine-pyridone-pyridine host.

  DOI：

  10.1021/jo2003055

文献信息

• Selective Binding of <i>D</i>_2<i>h</i>-Symmetrical, Acetylene-Linked Pyridine/Pyridone Macrocycles to Maltoside
  作者：Hajime Abe、Yusuke Chida、Hiroyuki Kurokawa、Masahiko Inouye

  DOI：10.1021/jo2003055

  日期：2011.5.6

  A macrocyclic host molecule having pyridine-pyridone-pyridine modules for saccharide recognition was prepared by Cu(II)-mediated oxidative homocoupling of a tandem diethynyl precursor. In CH2Cl2, the host molecule associated with dodecyl beta-maltoside much more strongly K-a = 1.4 x 10(6) M-1) than with octyl monohexosides (K-a = ca. 2 x 10(3) to 1 x 10(4) M-1), accompanied with induced CDs. An all-pyridine macrocyclic host was also studied, and its binding strength with saccharides was weaker than that for the pyridine-pyridone-pyridine host.