(12R,16R,36R,40R)-2,13,15,26,37,39-hexaoxa-7,9,10,18,19,21,31,33,34,42,43,45-dodecazaheptacyclo[44.2.2.23,6.222,25.227,30.012,16.036,40]hexapentaconta-1(48),3(56),4,6(55),22(54),23,25(53),27,29,46,49,51-dodecaene-8,11,17,20,32,35,41,44-octone | 1447810-12-9

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: (12R,16R,36R,40R)-2,13,15,26,37,39-hexaoxa-7,9,10,18,19,21,31,33,34,42,43,45-dodecazaheptacyclo[44.2.2.23,6.222,25.227,30.012,16.036,40]hexapentaconta-1(48),3(56),4,6(55),22(54),23,25(53),27,29,46,49,51-dodecaene-8,11,17,20,32,35,41,44-octone
• CAS: 1447810-12-9
• 化学式: C₃₈H₃₆N₁₂O₁₄
• 分子量: 884.776
• InChiKey: GVJPXSUNNWVXAD-SKKKGAJSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  64
• 可旋转键数：
  0
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  336
• 氢给体数：
  12
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  (4R,5R)-1,3-dioxolane-4,5-dicarbohydrazide 、 氧化双(4-苯基异氰酸酯) 以 四氢呋喃 为溶剂， 反应 24.0h， 以94%的产率得到(12R,16R,36R,40R)-2,13,15,26,37,39-hexaoxa-7,9,10,18,19,21,31,33,34,42,43,45-dodecazaheptacyclo[44.2.2.23,6.222,25.227,30.012,16.036,40]hexapentaconta-1(48),3(56),4,6(55),22(54),23,25(53),27,29,46,49,51-dodecaene-8,11,17,20,32,35,41,44-octone
  参考文献：
  名称：

  Synthesis of novel chiral tetra-(hydrazinecarboxamide) cyclophane macrocycles

  摘要：

  A novel class of chiral enantiomerically pure C-2-symmetric polyamide macrocycles has been synthesized from the reaction of chiral dioxolane dicarbohydrazides, obtained from commercially available tartaric acid, and aromatic diisocyanates. The novel macrocycles form in almost quantitative yields in a chemoselective [2+2]-cyclocondensation reaction under conformational bias of the dicarbohydrazides. The reaction takes place in anhydrous THF at a relatively high concentration of reactants without addition of external templates or application of high dilution conditions. The structures of the novel polyamide macrocycles were verified and fully assigned by H-1 NMR, C-13 NMR, 2D ROESY NMR, 2D HMBC, 2D HMQC, DEPT 135, FT IR, and CD spectroscopy. (C) 2013 Published by Elsevier Ltd.

  DOI：

  10.1016/j.tetlet.2013.05.085