(7R,12R,29R,34R)-5,14,27,36,43,44-hexaoxo-16,25-dioxa-9,10,31,32-tetrathia-6,13,28,35-tetrazaheptacyclo[33.7.1.16,40.117,21.120,24.04,41.037,42]hexatetraconta-1(42),2,4(41),17(46),18,20,22,24(45),37,39-decaene-7,12,29,34-tetracarboxylic acid | 1191886-71-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: (7R,12R,29R,34R)-5,14,27,36,43,44-hexaoxo-16,25-dioxa-9,10,31,32-tetrathia-6,13,28,35-tetrazaheptacyclo[33.7.1.16,40.117,21.120,24.04,41.037,42]hexatetraconta-1(42),2,4(41),17(46),18,20,22,24(45),37,39-decaene-7,12,29,34-tetracarboxylic acid
• CAS: 1191886-71-1
• 化学式: C₄₀H₃₂N₄O₁₆S₄
• 分子量: 952.975
• InChiKey: BXUGPGJBGJJJAF-LJWNLINESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  64
• 可旋转键数：
  4
• 环数：
  18.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  402
• 氢给体数：
  6
• 氢受体数：
  20

反应信息

• 作为产物：
  描述：

  (2R,2'R)-2,2'-(1,3,6,8-tetraoxobenzo[lmn][3,8]phenanthroline-2,7-(1H,3H,6H,8H)-diyl)bis(3-mercaptopropanoic acid) 、 (2R)-2-[[2-[6-[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-2-oxoethoxy]naphthalen-2-yl]oxyacetyl]amino]-3-sulfanylpropanoic acid 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 120.0h， 以60%的产率得到(7R,12R,29R,34R)-5,14,27,36,43,44-hexaoxo-16,25-dioxa-9,10,31,32-tetrathia-6,13,28,35-tetrazaheptacyclo[33.7.1.16,40.117,21.120,24.04,41.037,42]hexatetraconta-1(42),2,4(41),17(46),18,20,22,24(45),37,39-decaene-7,12,29,34-tetracarboxylic acid
  参考文献：
  名称：

  Amplifying Different [2]Catenanes in an Aqueous Donor−Acceptor Dynamic Combinatorial Library

  摘要：

  Two donor-acceptor [2]catenanes have been synthesized and characterized from a single dynamic combinatorial library in water. One of these catenanes is different from earlier related interlocked molecules in that two donor units stack on each other in an unexpected order. Shifting the equilibrium by choosing the right conditions resulted in a significant increase in the yields of the individual catenanes.

  DOI：

  10.1021/ja906634h

文献信息

• Dynamic Combinatorial Donor−Acceptor Catenanes in Water: Access to Unconventional and Unexpected Structures
  作者：Ho Yu Au-Yeung、G. Dan Pantoş、Jeremy K. M. Sanders

  DOI：10.1021/jo101981p

  日期：2011.3.4

  describe here the assembly of new types of donor−acceptor [2]catenanes from dynamic combinatorial libraries (DCL) in water. These new catenanes contain both the donor and acceptor components in at least one of the interlocked rings, thereby possessing unusual and unexpected DAAD or DADD stacking sequences of the π units in their structures. The efficiency of the catenane assembly process can be enhanced

  我们在这里描述了从水中的动态组合库（DCL）组装新型供体-受体[2]邻苯二酚的过程。这些新的链烯在至少一个互锁的环中同时含有供体和受体成分，从而在其结构中具有异常和意外的DAAD或DADD堆积序列。可以通过多种方式操纵DCL平衡来提高链烷烃组装过程的效率：添加客体，改变构件的化学计量比或增加库浓度或溶剂的离子强度。发现链烷的形成及其组成取决于供体构件的几何形状，尺寸和柔韧性的细微差异。
• Amplifying Different [2]Catenanes in an Aqueous Donor−Acceptor Dynamic Combinatorial Library
  作者：Ho Yu Au-Yeung、G. Dan Pantoş、Jeremy K. M. Sanders

  DOI：10.1021/ja906634h

  日期：2009.11.11

  Two donor-acceptor [2]catenanes have been synthesized and characterized from a single dynamic combinatorial library in water. One of these catenanes is different from earlier related interlocked molecules in that two donor units stack on each other in an unexpected order. Shifting the equilibrium by choosing the right conditions resulted in a significant increase in the yields of the individual catenanes.