2-(6-(1-dodecynyl)-4-octoxy-2-pyridinylethynyl)-6-(6-(3-hydroxy-3-methyl-1-butynyl)-4-octoxy-2-pyridinylethynyl)-4-(methoxymethoxy)pyridine | 1032413-76-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-(6-(1-dodecynyl)-4-octoxy-2-pyridinylethynyl)-6-(6-(3-hydroxy-3-methyl-1-butynyl)-4-octoxy-2-pyridinylethynyl)-4-(methoxymethoxy)pyridine
• CAS: 1032413-76-5
• 化学式: C₅₄H₇₃N₃O₅
• 分子量: 844.191
• InChiKey: KZRZBODYCCLOHN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.14
• 重原子数：
  62.0
• 可旋转键数：
  27.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  95.82
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  2-(6-(1-dodecynyl)-4-octoxy-2-pyridinylethynyl)-6-(6-(3-hydroxy-3-methyl-1-butynyl)-4-octoxy-2-pyridinylethynyl)-4-(methoxymethoxy)pyridine 在 sodium hydroxide 作用下， 以 甲苯 为溶剂， 反应 0.25h， 以85%的产率得到2-(6-(6-(1-dodecynyl)-4-octoxy-2-pyridylethynyl)-4-(methoxymethoxy)-2-pyridylethynyl)-6-ethynyl-4-octoxypyridine
  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
• 作为产物：
  描述：

  2-(3-hydroxy-3-methyl-1-butynyl)-6-iodo-4-octoxypyridine 、 2-Dodec-1-ynyl-6-[2-[6-ethynyl-4-(methoxymethoxy)pyridin-2-yl]ethynyl]-4-octoxypyridine 在 四(三苯基膦)钯 copper(l) iodide 、 二异丙胺 作用下， 反应 5.0h， 以87%的产率得到2-(6-(1-dodecynyl)-4-octoxy-2-pyridinylethynyl)-6-(6-(3-hydroxy-3-methyl-1-butynyl)-4-octoxy-2-pyridinylethynyl)-4-(methoxymethoxy)pyridine
  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