Tetrabutylazanium;37,38,39,40-tetramethoxy-3,10,17,24,31-pentaoxo-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),4(40),5,7,11(39),12,14,18(38),19,21,25(37),26,28,32(36),33-pentadecaen-36-olate | 1346160-07-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: Tetrabutylazanium;37,38,39,40-tetramethoxy-3,10,17,24,31-pentaoxo-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),4(40),5,7,11(39),12,14,18(38),19,21,25(37),26,28,32(36),33-pentadecaen-36-olate
• CAS: 1346160-07-3
• 化学式: C₁₆H₃₆N*C₃₉H₃₂N₅O₁₀
• 分子量: 973.179
• InChiKey: FQBWJGGRQGGPEI-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  10.37
• 重原子数：
  71
• 可旋转键数：
  16
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  206
• 氢给体数：
  5
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  36,37,38,39,40-Pentamethoxy-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),2,4(40),5,7,9,11(39),12,14,16,18(38),19,21,23,25(37),26,28,30,32(36),33-icosaene-3,10,17,24,31-pentol 、 四丁基溴化铵 以 氯仿 为溶剂， 反应 12.0h， 以84%的产率得到Tetrabutylazanium;37,38,39,40-tetramethoxy-3,10,17,24,31-pentaoxo-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),4(40),5,7,11(39),12,14,18(38),19,21,25(37),26,28,32(36),33-pentadecaen-36-olate
  参考文献：
  名称：

  Folding-Promoted TBACl-Mediated Chemo- and Regioselective Demethylations of Methoxybenzene-Based Macrocyclic Pentamers

  摘要：

  Tetrabutylammonium chloride (TBACI) salt alone has not been shown previously to be capable of removing methoxy groups. It is demonstrated here that the use of TBACI achieves efficient folding-promoted chemo- and regioselective demethylations, eliminating up to two out of five methyl groups situated in similar macrocyclic chemical microenvironments.

  DOI：

  10.1021/ol202658p