1,7,13-tris(4'-methoxybenzyl)-1,7,13-triaza-5,11,17-tridecyloxy-[2,2,2]paracyclophane-2,8,14-trione | 1206885-19-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 1,7,13-tris(4'-methoxybenzyl)-1,7,13-triaza-5,11,17-tridecyloxy-[2,2,2]paracyclophane-2,8,14-trione
• 英文别名: 6,12,18-Tris-decoxy-2,8,14-tris[(4-methoxyphenyl)methyl]-2,8,14-triazatetracyclo[14.2.2.24,7.210,13]tetracosa-1(18),4,6,10,12,16,19,21,23-nonaene-3,9,15-trione；6,12,18-tris-decoxy-2,8,14-tris[(4-methoxyphenyl)methyl]-2,8,14-triazatetracyclo[14.2.2.24,7.210,13]tetracosa-1(18),4,6,10,12,16,19,21,23-nonaene-3,9,15-trione
• CAS: 1206885-19-9
• 化学式: C₇₅H₉₉N₃O₉
• 分子量: 1186.63
• InChiKey: UUXFGHVPSWWNPX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  20.9
• 重原子数：
  87
• 可旋转键数：
  39
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  116
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  4-(4-methoxybenzylamino)-3-decyloxybenzoic acid 在 三苯基二氯化膦 作用下， 以 1,1,2,2-四氯乙烷 为溶剂， 反应 4.0h， 以30%的产率得到1,7,13-tris(4'-methoxybenzyl)-1,7,13-triaza-5,11,17-tridecyloxy-[2,2,2]paracyclophane-2,8,14-trione
  参考文献：
  名称：

  Synthesis and chiral discrimination of cyclic aromatic amides and the determination of their absolute configuration by TD-DFT calculations

  摘要：

  Novel chiral cyclic molecules composed of aromatic triamides were constructed in modest yield from 4-N-(4'-methoxybenzyl)amino-3-decyloxybenzoic acid using dichlorotriphenylphosphorane, because of the preorganized component of the tertiary benzanilide moieties. A racemic mixture of two diastereomers, syn and anti conformers of cyclic aromatic triamides, was resolved into enantiomers by HPLC using a preparative chiral column. The absolute configuration of each enantiomer in both diastereomers was determined by comparison of the time-dependent density functional theory (TD-DFT) calculated circular dichroic (CD) spectra with the experimentally derived CD spectra recorded on each sample. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetasy.2009.10.032