11,36-Dioxa-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-6,18,29,41,50,51-hexone | 1346015-23-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 11,36-Dioxa-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-6,18,29,41,50,51-hexone
• 英文别名: 11,36-dioxa-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-6,18,29,41,50,51-hexone
• CAS: 1346015-23-3
• 化学式: C₅₂H₂₈N₂O₈
• 分子量: 808.803
• InChiKey: JSNHKJLLTKYHKU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.9
• 重原子数：
  62
• 可旋转键数：
  0
• 环数：
  29.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  127
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  3-氨基苯酚 在 potassium carbonate 作用下， 以 N,N-二甲基乙酰胺 、 甲苯 为溶剂， 反应 27.0h， 生成 11,36-Dioxa-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-6,18,29,41,50,51-hexone
  参考文献：
  名称：

  Conformational Modulation of Sequence Recognition in Synthetic Macromolecules

  摘要：

  The different triplet sequences in high molecular weight aromatic copolyimides comprising pyromellitimide units ("I") flanked by either ether-ketone ("K") or ether-sulfone residues ("S") show different binding strengths for pyrene-based tweezer-molecules. Such molecules bind primarily to the diimide unit through complementary pi-pi-stacking and hydrogen bonding. However, as shown by the magnitudes of H-1 NMR complexation shifts and tweezer-polymer binding constants, the triplet "SIS" binds tweezer-molecules more strongly than "KIS" which in turn binds such molecules more strongly than "KIK". Computational models for tweezer-polymer binding, together with single-crystal X-ray analyses of tweezer-complexes with macrocyclic ether-imides, reveal that the variations in binding strength between the different triplet sequences arise from the different conformational preferences of aromatic rings at diarylketone and diarylsulfone linkages. These preferences determine whether or not chain-folding and secondary pi-pi-stacking occurs between the arms of the tweezer-molecule and the 4,4'-biphenylene units which flank the central diimide residue.

  DOI：

  10.1021/ja2067115

文献信息

• Conformational Modulation of Sequence Recognition in Synthetic Macromolecules
  作者：Zhixue Zhu、Christine J. Cardin、Yu Gan、Claire A. Murray、Andrew J. P. White、David J. Williams、Howard M. Colquhoun

  DOI：10.1021/ja2067115

  日期：2011.12.7

  The different triplet sequences in high molecular weight aromatic copolyimides comprising pyromellitimide units ("I") flanked by either ether-ketone ("K") or ether-sulfone residues ("S") show different binding strengths for pyrene-based tweezer-molecules. Such molecules bind primarily to the diimide unit through complementary pi-pi-stacking and hydrogen bonding. However, as shown by the magnitudes of H-1 NMR complexation shifts and tweezer-polymer binding constants, the triplet "SIS" binds tweezer-molecules more strongly than "KIS" which in turn binds such molecules more strongly than "KIK". Computational models for tweezer-polymer binding, together with single-crystal X-ray analyses of tweezer-complexes with macrocyclic ether-imides, reveal that the variations in binding strength between the different triplet sequences arise from the different conformational preferences of aromatic rings at diarylketone and diarylsulfone linkages. These preferences determine whether or not chain-folding and secondary pi-pi-stacking occurs between the arms of the tweezer-molecule and the 4,4'-biphenylene units which flank the central diimide residue.