2,6-bis(6-(1-dodecynyl)-4-octoxy-2-pyridinylethynyl)-1H-4-pyridone | 1032413-01-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 2,6-bis(6-(1-dodecynyl)-4-octoxy-2-pyridinylethynyl)-1H-4-pyridone
• 英文别名: 2,6-bis[2-(6-dodec-1-ynyl-4-octoxypyridin-2-yl)ethynyl]-1H-pyridin-4-one
• CAS: 1032413-01-6
• 化学式: C₅₉H₈₃N₃O₃
• 分子量: 882.326
• InChiKey: SGKIXCDJFPFZKN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  20
• 重原子数：
  65
• 可旋转键数：
  38
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  73.3
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2,6-bis(6-(1-dodecynyl)-4-octoxy-2-pyridinylethynyl)-4-(methoxymethoxy)pyridine 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 以91%的产率得到2,6-bis(6-(1-dodecynyl)-4-octoxy-2-pyridinylethynyl)-1H-4-pyridone
  参考文献：
  名称：

  Saccharide Recognition-Induced Transformation of Pyridine−Pyridone Alternate Oligomers from Self-Dimer to Helical Complex

  摘要：

  Co-oligomers involving (1H)-4-pyridone and 4-alkoxypyridine rings were studied, and it was found that their supramolecular transformation was caused by saccharide recognition-In the co-oligomers, pyridone and pyridine rings are alternately linked at their 2,6-position with an acetylene bond. The pyridine rings behave as a hydrogen bonding acceptor, and the pyridone rings and tautomerized 4-pyridinol work as a donor. Pyridine-pyridone-pyridine 3-mer was found to self-dimerize on the basis of vapor pressure osmometry in CHCl3, and the association constant was obtained as 2.3 x 10(3) M-1 by H-1 NMR titration. Longer 5-, 7-, 9-, and 11-mer oligomers showed considerable broadening and anisotropy in the H-1 NMR spectra due to self-association. These longer oligomers recognized octyl beta-D-glucopyranoside and changed their form into a chiral helical complex, showing characteristic circular dichroism.

  DOI：

  10.1021/jo800599w