| 1245504-20-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1245504-20-4
• 化学式: C₃₅H₄₆N₆O
• 分子量: 566.79
• InChiKey: FWJKAXQTGDZIKY-BAQBVXSRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.39
• 重原子数：
  42.0
• 可旋转键数：
  4.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  83.13
• 氢给体数：
  4.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  吡啶-2,6-二甲醛 、 4-[(4-ethenylbenzyl)oxy]pyridine-2,6-dicarboxaldehyde 、 (1R,2R)-1,2-diaminocyclohexane 在 barium(II) chloride 、 sodium tetrahydroborate 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 14.0h， 生成 2(R),7(R),18(R),23(R)-1,8,15,17,24,31-hexaazatricyclo[25.3.1.1.0.0]-dotriaconta-10,12,14,26,28,30-hexaene 、 (4R,9R,19R,24R)-14,29-bis[(4-ethenylphenyl)methoxy]-3,10,18,25,31,32-hexazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),12,14,16(32),27(31),28-hexaene 、
  参考文献：
  名称：

  Optically active macrocyclic hexaazapyridinophanes decorated at the periphery: synthesis and applications in the NMR enantiodiscrimination of carboxylic acids

  摘要：

  A family of pyridine based dialdehydes has been efficiently prepared starting from chelidamic acid by chemical modification of its 4-hydroxyl group. The condensation of these dialdehydes with commercially available (1R,2R)-(-)-cyclohexane-1,2-diamine in the presence of Ba2+ template led, after the in situ reduction, to the synthesis of a family of enantiopure hexaazapyridinophanes substituted at the periphery. These new receptors have been used as chiral shift agents towards different carboxylic acids. Good splitting of the carboxylic acid NMR signals (up to Delta Delta delta=0.13 ppm) were observed using substoichiometrical amount of the receptor. (c) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2010.06.009