2-Methoxy-3-(2-methoxy-3-{2-methoxy-3-[2-methoxy-3-(2-methoxy-5-methyl-3-nitro-benzoylamino)-5-methyl-benzoylamino]-5-methyl-benzoylamino}-5-methyl-benzoylamino)-5-methyl-benzoic acid methyl ester | 863226-23-7

• 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: 2-Methoxy-3-(2-methoxy-3-{2-methoxy-3-[2-methoxy-3-(2-methoxy-5-methyl-3-nitro-benzoylamino)-5-methyl-benzoylamino]-5-methyl-benzoylamino}-5-methyl-benzoylamino)-5-methyl-benzoic acid methyl ester
• 英文别名: 3-[[hydroxy-[3-[[hydroxy-(2-methoxy-5-methyl-3-nitrophenyl)methylidene]amino]-2-methoxy-5-methylphenyl]methylidene]amino]-N-[3-[C-hydroxy-N-(2-methoxy-3-methoxycarbonyl-5-methylphenyl)carbonimidoyl]-2-methoxy-5-methylphenyl]-2-methoxy-5-methylbenzenecarboximidic acid
• CAS: 863226-23-7
• 化学式: C₄₆H₄₇N₅O₁₃
• 分子量: 877.905
• InChiKey: DIUFKBHNQXGILD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.7
• 重原子数：
  64
• 可旋转键数：
  15
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  249
• 氢给体数：
  4
• 氢受体数：
  17

反应信息

• 作为反应物：
  描述：

  2-Methoxy-3-(2-methoxy-3-{2-methoxy-3-[2-methoxy-3-(2-methoxy-5-methyl-3-nitro-benzoylamino)-5-methyl-benzoylamino]-5-methyl-benzoylamino}-5-methyl-benzoylamino)-5-methyl-benzoic acid methyl ester 在 palladium on activated charcoal 氢气 作用下， 以 四氢呋喃 为溶剂， 50.0 ℃ 、101.32 kPa 条件下， 反应 6.0h， 生成 3-(3-{3-[3-(3-Amino-2-methoxy-5-methyl-benzoylamino)-2-methoxy-5-methyl-benzoylamino]-2-methoxy-5-methyl-benzoylamino}-2-methoxy-5-methyl-benzoylamino)-2-methoxy-5-methyl-benzoic acid methyl ester
  参考文献：
  名称：

  Hydrogen-bonding-induced oligoanthranilamide foldamers. Synthesis, characterization, and complexation for aliphatic ammonium ions

  摘要：

  The self-assembly of a novel series of intramolecular hydrogen bonding-driven foldamers have been described. Five linear aromatic amide oligomers 1-5, which bear two to six repeating benzoyl amide subunits, respectively, have been prepared by continuous amide-coupling reactions. The existence of three-centered hydrogen bonds in the oligomers and consequently, the folding conformation of the oligomers in the solid state and solution have been proved by the X-ray analysis (for 2) and the H-1 NMR and IR experiments. Molecular modeling reveals a planar and rigid conformation for the oligomers and a cavity of 0.86 nm in diameter for 6-mer 5. Fluorescent and H-1 NMR experiments have demonstrated that the new aromatic oligo-amide foldamers can bind primary and secondary alkyl ammonium ions in chloroform and the associated binding constants have been determined. It is revealed that 5-mer 4 exhibits the largest binding ability. A face-to-face binding mode has been proposed for the complexes. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2005.06.042
• 作为产物：
  描述：

  5-甲基水杨酸甲酯 在 palladium on activated charcoal sodium hydroxide 、 草酰氯 、 18-冠醚-6 、 氢气 、 硝酸 、 potassium carbonate 、 三乙胺 、 N,N-二甲基甲酰胺 作用下， 以 四氢呋喃 、 甲醇 、 氯仿 、 水 、 丙酮 为溶剂， 20.0~50.0 ℃ 、101.33 kPa 条件下， 反应 109.0h， 生成 2-Methoxy-3-(2-methoxy-3-{2-methoxy-3-[2-methoxy-3-(2-methoxy-5-methyl-3-nitro-benzoylamino)-5-methyl-benzoylamino]-5-methyl-benzoylamino}-5-methyl-benzoylamino)-5-methyl-benzoic acid methyl ester
  参考文献：
  名称：

  Hydrogen-bonding-induced oligoanthranilamide foldamers. Synthesis, characterization, and complexation for aliphatic ammonium ions

  摘要：

  The self-assembly of a novel series of intramolecular hydrogen bonding-driven foldamers have been described. Five linear aromatic amide oligomers 1-5, which bear two to six repeating benzoyl amide subunits, respectively, have been prepared by continuous amide-coupling reactions. The existence of three-centered hydrogen bonds in the oligomers and consequently, the folding conformation of the oligomers in the solid state and solution have been proved by the X-ray analysis (for 2) and the H-1 NMR and IR experiments. Molecular modeling reveals a planar and rigid conformation for the oligomers and a cavity of 0.86 nm in diameter for 6-mer 5. Fluorescent and H-1 NMR experiments have demonstrated that the new aromatic oligo-amide foldamers can bind primary and secondary alkyl ammonium ions in chloroform and the associated binding constants have been determined. It is revealed that 5-mer 4 exhibits the largest binding ability. A face-to-face binding mode has been proposed for the complexes. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2005.06.042

文献信息

• Hydrogen-bonding-induced oligoanthranilamide foldamers. Synthesis, characterization, and complexation for aliphatic ammonium ions
  作者：Hui-Ping Yi、Chuang Li、Jun-Li Hou、Xi-Kui Jiang、Zhan-Ting Li

  DOI：10.1016/j.tet.2005.06.042

  日期：2005.8

  The self-assembly of a novel series of intramolecular hydrogen bonding-driven foldamers have been described. Five linear aromatic amide oligomers 1-5, which bear two to six repeating benzoyl amide subunits, respectively, have been prepared by continuous amide-coupling reactions. The existence of three-centered hydrogen bonds in the oligomers and consequently, the folding conformation of the oligomers in the solid state and solution have been proved by the X-ray analysis (for 2) and the H-1 NMR and IR experiments. Molecular modeling reveals a planar and rigid conformation for the oligomers and a cavity of 0.86 nm in diameter for 6-mer 5. Fluorescent and H-1 NMR experiments have demonstrated that the new aromatic oligo-amide foldamers can bind primary and secondary alkyl ammonium ions in chloroform and the associated binding constants have been determined. It is revealed that 5-mer 4 exhibits the largest binding ability. A face-to-face binding mode has been proposed for the complexes. (c) 2005 Elsevier Ltd. All rights reserved.