25,26,27,28-tetraacetoxy-5,17-bis(ethoxycarbonyl)-11,23-dinitrocalix<4>arene | 133871-40-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 25,26,27,28-tetraacetoxy-5,17-bis(ethoxycarbonyl)-11,23-dinitrocalix<4>arene
• 英文别名: Diethyl 25,26,27,28-tetraacetyloxy-11,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-dicarboxylate；diethyl 25,26,27,28-tetraacetyloxy-11,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-dicarboxylate
• CAS: 133871-40-6
• 化学式: C₄₂H₃₈N₂O₁₆
• 分子量: 826.768
• InChiKey: BJYWMGUDKUFSGC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.8
• 重原子数：
  60
• 可旋转键数：
  14
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  249
• 氢给体数：
  0
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  5,17-Diethoxycarbonyl-11,23-dinitro-25,26,27,28-tetrahydroxycalix<4>arene 、 乙酸酐 在 对甲苯磺酸 作用下， 反应 20.0h， 以78%的产率得到25,26,27,28-tetraacetoxy-5,17-bis(ethoxycarbonyl)-11,23-dinitrocalix<4>arene
  参考文献：
  名称：

  Carbon-13 NMR chemical shifts. A single rule to determine the conformation of calix[4]arenes

  摘要：

  The conformations of calix[4]arenes can be deduced from the C-13 NMR chemical shift of the methylene groups connecting each pair of aromatic rings. Inspection of 24 cases revealed that when the phenol rings beside each methylene are in a syn orientation (i.e., in cone conformations), the methylene signals appear around delta 31, whereas they appear around delta 37 when both phenol rings are anti oriented (i.e., in 1,3-alternate conformations). Steric effects are believed to be the main cause of such large differences.

  DOI：

  10.1021/jo00010a036

文献信息

• Carbon-13 NMR chemical shifts. A single rule to determine the conformation of calix[4]arenes
  作者：Carlos Jaime、Javier De Mendoza、Pilar Prados、Pedro M. Nieto、Concha Sanchez

  DOI：10.1021/jo00010a036

  日期：1991.5

  The conformations of calix[4]arenes can be deduced from the C-13 NMR chemical shift of the methylene groups connecting each pair of aromatic rings. Inspection of 24 cases revealed that when the phenol rings beside each methylene are in a syn orientation (i.e., in cone conformations), the methylene signals appear around delta 31, whereas they appear around delta 37 when both phenol rings are anti oriented (i.e., in 1,3-alternate conformations). Steric effects are believed to be the main cause of such large differences.