4-N-[(2R)-3,3-dimethylbutan-2-yl]-1-N-[5-[[[4-[N-[(2R)-3,3-dimethylbutan-2-yl]-C-hydroxycarbonimidoyl]-2,3-dimethoxyphenyl]-hydroxymethylidene]amino]naphthalen-1-yl]-2,3-dimethoxybenzene-1,4-dicarboximidic acid | 1510609-58-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 4-N-[(2R)-3,3-dimethylbutan-2-yl]-1-N-[5-[[[4-[N-[(2R)-3,3-dimethylbutan-2-yl]-C-hydroxycarbonimidoyl]-2,3-dimethoxyphenyl]-hydroxymethylidene]amino]naphthalen-1-yl]-2,3-dimethoxybenzene-1,4-dicarboximidic acid
• CAS: 1510609-58-1
• 化学式: C₄₂H₅₂N₄O₈
• 分子量: 740.897
• InChiKey: PTDAJZNARYKLCT-DNQXCXABSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.3
• 重原子数：
  54
• 可旋转键数：
  14
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  167
• 氢给体数：
  4
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  4-N-[(2R)-3,3-dimethylbutan-2-yl]-1-N-[5-[[[4-[N-[(2R)-3,3-dimethylbutan-2-yl]-C-hydroxycarbonimidoyl]-2,3-dimethoxyphenyl]-hydroxymethylidene]amino]naphthalen-1-yl]-2,3-dimethoxybenzene-1,4-dicarboximidic acid 在 三溴化硼 、 水 作用下， 以 二氯甲烷 为溶剂， 反应 38.0h， 以92%的产率得到4-N-[(2R)-3,3-dimethylbutan-2-yl]-1-N-[5-[[[4-[N-[(2R)-3,3-dimethylbutan-2-yl]-C-hydroxycarbonimidoyl]-2,3-dihydroxyphenyl]-hydroxymethylidene]amino]naphthalen-1-yl]-2,3-dihydroxybenzene-1,4-dicarboximidic acid
  参考文献：
  名称：

  Chiral Amide Directed Assembly of a Diastereo- and Enantiopure Supramolecular Host and its Application to Enantioselective Catalysis of Neutral Substrates

  摘要：

  The synthesis of a novel supramolecular tetrahedral assembly of K12Ga4L6 stoichiometry is reported. The newly designed chiral ligand exhibits high diastereoselective control during cluster formation, leading exclusively to a single diastereomer of the desired host. This new assembly also exhibits high stability toward oxidation or a low pH environment and is a more robust and efficient catalyst for asymmetric organic transformations of neutral substrates.

  DOI：

  10.1021/ja411631v
• 作为产物：
  描述：

  2,3-Dimethoxy-4-(methoxycarbonyl)benzoylchlorid 在 三乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 、 potassium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， 反应 20.0h， 生成 4-N-[(2R)-3,3-dimethylbutan-2-yl]-1-N-[5-[[[4-[N-[(2R)-3,3-dimethylbutan-2-yl]-C-hydroxycarbonimidoyl]-2,3-dimethoxyphenyl]-hydroxymethylidene]amino]naphthalen-1-yl]-2,3-dimethoxybenzene-1,4-dicarboximidic acid
  参考文献：
  名称：

  Chiral Amide Directed Assembly of a Diastereo- and Enantiopure Supramolecular Host and its Application to Enantioselective Catalysis of Neutral Substrates

  摘要：

  The synthesis of a novel supramolecular tetrahedral assembly of K12Ga4L6 stoichiometry is reported. The newly designed chiral ligand exhibits high diastereoselective control during cluster formation, leading exclusively to a single diastereomer of the desired host. This new assembly also exhibits high stability toward oxidation or a low pH environment and is a more robust and efficient catalyst for asymmetric organic transformations of neutral substrates.

  DOI：

  10.1021/ja411631v