11,25,37,49,63,75-Hexatert-butyl-1a,2a,3a,4a,5a,86-hexamethoxy-5,31,43,69,90,97-hexanitro-15,21,53,59,78,84-hexaoxa-18,56,81-triazahexadecacyclo[37.37.9.713,61.723,51.13,7.129,33.141,45.167,71.09,14.022,27.035,85.047,52.060,65.073,77.188,92.195,99]pentahecta-1(76),1a(45),2a(29),3,3a(7),4a(95),5,5a(88),9,11,13,22,24,26,30,32,35,37,39(85),41,43,47,49,51,60,62,64,67(86),68,70,73(77),74,89,91,96,98-hexatriacontaene | 848143-09-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 11,25,37,49,63,75-Hexatert-butyl-1a,2a,3a,4a,5a,86-hexamethoxy-5,31,43,69,90,97-hexanitro-15,21,53,59,78,84-hexaoxa-18,56,81-triazahexadecacyclo[37.37.9.713,61.723,51.13,7.129,33.141,45.167,71.09,14.022,27.035,85.047,52.060,65.073,77.188,92.195,99]pentahecta-1(76),1a(45),2a(29),3,3a(7),4a(95),5,5a(88),9,11,13,22,24,26,30,32,35,37,39(85),41,43,47,49,51,60,62,64,67(86),68,70,73(77),74,89,91,96,98-hexatriacontaene
• CAS: 848143-09-9
• 化学式: C₁₂₆H₁₄₇N₉O₂₄
• 分子量: 2171.6
• InChiKey: LHEZIWYUGCNOKC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  29.7
• 重原子数：
  159
• 可旋转键数：
  12
• 环数：
  17.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  422
• 氢给体数：
  3
• 氢受体数：
  27

反应信息

• 作为反应物：
  描述：

  二碳酸二叔丁酯 、 11,25,37,49,63,75-Hexatert-butyl-1a,2a,3a,4a,5a,86-hexamethoxy-5,31,43,69,90,97-hexanitro-15,21,53,59,78,84-hexaoxa-18,56,81-triazahexadecacyclo[37.37.9.713,61.723,51.13,7.129,33.141,45.167,71.09,14.022,27.035,85.047,52.060,65.073,77.188,92.195,99]pentahecta-1(76),1a(45),2a(29),3,3a(7),4a(95),5,5a(88),9,11,13,22,24,26,30,32,35,37,39(85),41,43,47,49,51,60,62,64,67(86),68,70,73(77),74,89,91,96,98-hexatriacontaene 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 14.0h， 以29 mg的产率得到Tritert-butyl 11,25,37,49,63,75-hexatert-butyl-1a,2a,3a,4a,5a,86-hexamethoxy-5,31,43,69,90,97-hexanitro-15,21,53,59,78,84-hexaoxa-18,56,81-triazahexadecacyclo[37.37.9.713,61.723,51.13,7.129,33.141,45.167,71.09,14.022,27.035,85.047,52.060,65.073,77.188,92.195,99]pentahecta-1(76),1a(45),2a(29),3,3a(7),4a(95),5,5a(88),9,11,13,22,24,26,30,32,35,37,39(85),41,43,47,49,51,60,62,64,67(86),68,70,73(77),74,89,91,96,98-hexatriacontaene-18,56,81-tricarboxylate
  参考文献：
  名称：

  第一个三重桥杯[6]氮杂管的合成和构象研究

  摘要：

  通过有效的[1 + 1]大环化，从已知的1,3,5-三甲基化杯[6]芳烃中以高收率制备了首批C 3 v-和D 3 h对称三重桥连杯[6]氮杂管。反应。显着区域选择性六本位-nitration反应导致了杯[6] azatube在由交替位置的宽边沿取代吨Bu和硝基。A 11 H NMR研究表明，虽然母体双杯[6]芳烃自包含其甲氧基，从而封闭了它们的内管，但硝基取代的杯[6]氮杂管却随着甲氧基的排出而发生构象变化，因此，提出了一种针对主机应用程序开放的三维结构。

  DOI：

  10.1021/jo048137l
• 作为产物：
  描述：

  5,11,25,31,37,43,49,63,69,75,90,97-Dodecatert-butyl-1a,2a,3a,4a,5a,86-hexamethoxy-15,21,53,59,78,84-hexaoxa-18,56,81-triazahexadecacyclo[37.37.9.713,61.723,51.13,7.129,33.141,45.167,71.09,14.022,27.035,85.047,52.060,65.073,77.188,92.195,99]pentahecta-1(76),1a(45),2a(29),3,3a(7),4a(95),5,5a(88),9,11,13,22,24,26,30,32,35,37,39(85),41,43,47,49,51,60,62,64,67(86),68,70,73(77),74,89,91,96,98-hexatriacontaene 在 硝酸 、 溶剂黄146 作用下， 反应 4.0h， 生成 11,25,37,49,63,75-Hexatert-butyl-1a,2a,3a,4a,5a,86-hexamethoxy-5,31,43,69,90,97-hexanitro-15,21,53,59,78,84-hexaoxa-18,56,81-triazahexadecacyclo[37.37.9.713,61.723,51.13,7.129,33.141,45.167,71.09,14.022,27.035,85.047,52.060,65.073,77.188,92.195,99]pentahecta-1(76),1a(45),2a(29),3,3a(7),4a(95),5,5a(88),9,11,13,22,24,26,30,32,35,37,39(85),41,43,47,49,51,60,62,64,67(86),68,70,73(77),74,89,91,96,98-hexatriacontaene
  参考文献：
  名称：

  第一个三重桥杯[6]氮杂管的合成和构象研究

  摘要：

  通过有效的[1 + 1]大环化，从已知的1,3,5-三甲基化杯[6]芳烃中以高收率制备了首批C 3 v-和D 3 h对称三重桥连杯[6]氮杂管。反应。显着区域选择性六本位-nitration反应导致了杯[6] azatube在由交替位置的宽边沿取代吨Bu和硝基。A 11 H NMR研究表明，虽然母体双杯[6]芳烃自包含其甲氧基，从而封闭了它们的内管，但硝基取代的杯[6]氮杂管却随着甲氧基的排出而发生构象变化，因此，提出了一种针对主机应用程序开放的三维结构。

  DOI：

  10.1021/jo048137l

文献信息

• <i>Ipso</i>-Nitration of Calix[6]azacryptands: Intriguing Effect of the Small Rim Capping Pattern on the Large Rim Substitution Selectivity
  作者：Manuel Lejeune、Jean-François Picron、Alice Mattiuzzi、Angélique Lascaux、Stéphane De Cesco、Andrea Brugnara、Gregory Thiabaud、Ulrich Darbost、David Coquière、Benoit Colasson、Olivia Reinaud、Ivan Jabin

  DOI：10.1021/jo300179h

  日期：2012.4.20

  The ipso-nitration of calix[6]arene-based molecular receptors is a important synthetic pathway for the elaboration of more sophisticated systems. This reaction has been studied for a variety of capped calixarenes, and a general trend for the regioselective nitration of three aromatic units out of six in moderate to high yield has been observed. This selectivity is, in part, attributed to the electronic connection between the protonated cap at the small rim and the reactive sites at the large rim. In addition, this work highlights the fact that subtle conformational properties can drastically influence the outcome of this reaction.