(2R,3R,16R,17R,30R,31R)-(1,4,15,18,29,32)-hexaza(2,3:16,17:30,31)-tributano(7,21,40)-tri-N-piprazinocarboxylate(6,9:10,13:20,23:24,27:34,37:38,41)hexaetheno(1H,2H,3H,4H,5 H,14H,15H,16H,17H,18H,19H,28H,29H,30H,31H,32H,33H,42H)octadecahydro[42]annulene | 1307883-12-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: (2R,3R,16R,17R,30R,31R)-(1,4,15,18,29,32)-hexaza(2,3:16,17:30,31)-tributano(7,21,40)-tri-N-piprazinocarboxylate(6,9:10,13:20,23:24,27:34,37:38,41)hexaetheno(1H,2H,3H,4H,5 H,14H,15H,16H,17H,18H,19H,28H,29H,30H,31H,32H,33H,42H)octadecahydro[42]annulene
• 英文别名: ethyl 4-[(8R,13R,26R,31R,44R,49R)-22,35-bis(4-ethoxycarbonylpiperazin-1-yl)-7,14,25,32,43,50-hexazadecacyclo[50.2.2.22,5.216,19.220,23.234,37.238,41.08,13.026,31.044,49]hexahexaconta-1(55),2,4,16,18,20,22,34,36,38(58),39,41(57),52(56),53,59,61,63,65-octadecaen-4-yl]piperazine-1-carboxylate
• CAS: 1307883-12-0
• 化学式: C₈₁H₁₀₈N₁₂O₆
• 分子量: 1345.83
• InChiKey: YZWHOPOJJZXCPO-HDUFXPENSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.7
• 重原子数：
  99
• 可旋转键数：
  9
• 环数：
  19.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  171
• 氢给体数：
  6
• 氢受体数：
  15

反应信息

• 作为产物：
  描述：

  (2R,3R,16R,17R,30R,31R)-(1,4,15,18,29,32)-hexaza(2,3:16,17:30,31)-tributano(7,21,40)-tri-N-piprazinocarboxylate(6,9:10,13:20,23:24,27:34,37:38,41)hexaetheno(2H,3H,16H,17H,30H,31H)hexahydro[42]annulene 在 sodium tetrahydroborate 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 5.0h， 以98%的产率得到(2R,3R,16R,17R,30R,31R)-(1,4,15,18,29,32)-hexaza(2,3:16,17:30,31)-tributano(7,21,40)-tri-N-piprazinocarboxylate(6,9:10,13:20,23:24,27:34,37:38,41)hexaetheno(1H,2H,3H,4H,5 H,14H,15H,16H,17H,18H,19H,28H,29H,30H,31H,32H,33H,42H)octadecahydro[42]annulene
  参考文献：
  名称：

  Synthesis of tri-substituted biaryl based trianglimines: formation of C3-symmetrical and non-symmetrical regioisomers

  摘要：

  通过 4-溴-2-氟苯甲醛与不同的仲胺和苯酚反应，合成了 2-官能化的芳香族一醛，收率从良好到极佳。新官能化的芳香族一醛与 4-甲酰基苯硼酸发生铃木偶联反应，得到相应的 2-官能化-4,4′-联苯二醛，收率良好（47-85%）。2-官能化-4,4′-联苯二醛与(1R,2R)-1,2-二氨基环己烷的[3+3]-环缩合反应生成了 C3-对称和非对称三醯亚胺异构体混合物。在 THF 和 MeOH 的混合物中用 NaBH4 还原 C3 对称和非对称三醯亚胺，可以高产率得到相应的三醯胺。

  DOI：

  10.1039/c0ob00944j