1,3,5-tris[4-butoxy-3-(hydroxymethyl)-5-propylphenyl]benzene | 186184-28-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1,3,5-tris[4-butoxy-3-(hydroxymethyl)-5-propylphenyl]benzene
• 英文别名: [5-[3,5-Bis[4-butoxy-3-(hydroxymethyl)-5-propylphenyl]phenyl]-2-butoxy-3-propylphenyl]methanol
• CAS: 186184-28-1
• 化学式: C₄₈H₆₆O₆
• 分子量: 739.048
• InChiKey: SQRHVRIYOAIYSQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.8
• 重原子数：
  54
• 可旋转键数：
  24
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  88.4
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1,3,5-tris[4-butoxy-3-(hydroxymethyl)-5-propylphenyl]benzene 在 sodium azide 、 三溴化磷 、 红铝 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 、 苯 为溶剂， 反应 8.25h， 生成 1,3,5-tris-(3-aminomethyl-4-butoxy-5-propylphenyl)benzene
  参考文献：
  名称：

  Squaramido-Based Receptors:  Design, Synthesis, and Application to the Recognition of Tetraalkylammonium Compounds

  摘要：

  A new series of tripodal receptors based on squaramido rings as unprecedented binding units has been devised. Among the different structural possibilities that this functionality offers, the ability of establishing multiple O to C-H interactions has been explored. On this basis, new receptors capable of recognizing choline, acetylcholine, and related ammonium salts have been synthesized. Association constants in the range 10(3)-10(4) M(-1) have been measured by a H-1-NMR titration method The formation of intracavity complexes is supported by the observation of characteristic changes in the NMR spectra of the complexes, of intermolecular cross peaks in 2D. ROESY experiments, and by detection of signals corresponding to the molecular weight of the complexes by positive FAB mass spectrometry.

  DOI：

  10.1021/jo9614147
• 作为产物：
  描述：

  1,3,5-tris(4-hydroxy-3-methoxycarbonyl-5-propylphenyl)benzene 在 lithium aluminium tetrahydride 、 caesium carbonate 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 反应 22.0h， 生成 1,3,5-tris[4-butoxy-3-(hydroxymethyl)-5-propylphenyl]benzene
  参考文献：
  名称：

  Squaramido-Based Receptors:  Design, Synthesis, and Application to the Recognition of Tetraalkylammonium Compounds

  摘要：

  A new series of tripodal receptors based on squaramido rings as unprecedented binding units has been devised. Among the different structural possibilities that this functionality offers, the ability of establishing multiple O to C-H interactions has been explored. On this basis, new receptors capable of recognizing choline, acetylcholine, and related ammonium salts have been synthesized. Association constants in the range 10(3)-10(4) M(-1) have been measured by a H-1-NMR titration method The formation of intracavity complexes is supported by the observation of characteristic changes in the NMR spectra of the complexes, of intermolecular cross peaks in 2D. ROESY experiments, and by detection of signals corresponding to the molecular weight of the complexes by positive FAB mass spectrometry.

  DOI：

  10.1021/jo9614147

文献信息

• Squaramido-Based Receptors:  Design, Synthesis, and Application to the Recognition of Tetraalkylammonium Compounds
  作者：Salvador Tomàs、Rafel Prohens、Manuel Vega、M. Carmen Rotger、Pere M. Deyà、Pablo Ballester、Antoni Costa

  DOI：10.1021/jo9614147

  日期：1996.1.1

  A new series of tripodal receptors based on squaramido rings as unprecedented binding units has been devised. Among the different structural possibilities that this functionality offers, the ability of establishing multiple O to C-H interactions has been explored. On this basis, new receptors capable of recognizing choline, acetylcholine, and related ammonium salts have been synthesized. Association constants in the range 10(3)-10(4) M(-1) have been measured by a H-1-NMR titration method The formation of intracavity complexes is supported by the observation of characteristic changes in the NMR spectra of the complexes, of intermolecular cross peaks in 2D. ROESY experiments, and by detection of signals corresponding to the molecular weight of the complexes by positive FAB mass spectrometry.