9,22,35,48,61-Pentaoxa-1,12,13,14,25,26,27,38,39,40,51,52,53,64,65-pentadecazaundecacyclo[61.2.1.111,14.124,27.137,40.150,53.02,7.015,20.028,33.041,46.054,59]heptaconta-2,4,6,11(70),12,15,17,19,24(69),25,28,30,32,37(68),38,41,43,45,50(67),51,54,56,58,63(66),64-pentacosaene-8,21,34,47,60-pentone | 1422640-57-0

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: 9,22,35,48,61-Pentaoxa-1,12,13,14,25,26,27,38,39,40,51,52,53,64,65-pentadecazaundecacyclo[61.2.1.111,14.124,27.137,40.150,53.02,7.015,20.028,33.041,46.054,59]heptaconta-2,4,6,11(70),12,15,17,19,24(69),25,28,30,32,37(68),38,41,43,45,50(67),51,54,56,58,63(66),64-pentacosaene-8,21,34,47,60-pentone
• CAS: 1422640-57-0
• 化学式: C₅₀H₃₅N₁₅O₁₀
• 分子量: 1005.92
• InChiKey: NMYZYDUNFFGTST-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  75
• 可旋转键数：
  0
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  285
• 氢给体数：
  0
• 氢受体数：
  20

反应信息

• 作为产物：
  描述：

  propargyl 2-azidobenzoate 在 copper(II) sulfate 、 维生素 C 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.25h， 以48.4%的产率得到9,22-dioxa-1,12,13,14,25,26-hexaazapentacyclo[22.2.1.1^11,14.0^2,7.0^15,20]octacosa-2,4,6,11(28),12,15,17,19,24(27),25-decaene-8,21-dione
  参考文献：
  名称：

  Study of direct macrocycle formation via the cyclisation of propargyl 2-azidobenzoate

  摘要：

  Macrocycles were synthesised via the cyclisation of propargyl 2-azidobenzoate using 'click' chemistry. An LC/MS-based method for the separation of macrocycles is described. In the present work, the influence of various catalysts and reaction conditions on the course of the reaction is evaluated. The reaction is very sensitive to the conditions, and it is demonstrated that it is possible to modify the ratio of macrocycles by varying the reaction conditions. The cyclisation of propargyl 2-azidobenzoate represents an economical method for the preparation of the studied macrocycles. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.12.076