Tetramethyl 7,18,28,39-tetraoxanonacyclo[38.2.2.23,6.219,22.224,27.19,13.112,16.130,34.133,37]tetrapentaconta-1(42),3,5,9(52),10,12,14,16(51),19,21,24,26,30(46),31,33,35,37(45),40,43,47,49,53-docosaene-5,20,26,41-tetracarboxylate | 443687-81-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: Tetramethyl 7,18,28,39-tetraoxanonacyclo[38.2.2.23,6.219,22.224,27.19,13.112,16.130,34.133,37]tetrapentaconta-1(42),3,5,9(52),10,12,14,16(51),19,21,24,26,30(46),31,33,35,37(45),40,43,47,49,53-docosaene-5,20,26,41-tetracarboxylate
• 英文别名: tetramethyl 7,18,28,39-tetraoxanonacyclo[38.2.2.23,6.219,22.224,27.19,13.112,16.130,34.133,37]tetrapentaconta-1(42),3,5,9(52),10,12,14,16(51),19,21,24,26,30(46),31,33,35,37(45),40,43,47,49,53-docosaene-5,20,26,41-tetracarboxylate
• CAS: 443687-81-8
• 化学式: C₅₈H₄₈O₁₂
• 分子量: 937.012
• InChiKey: UIDOPCDKQMPSLI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.6
• 重原子数：
  70
• 可旋转键数：
  8
• 环数：
  32.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  142
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  Tetramethyl 7,18,28,39-tetraoxanonacyclo[38.2.2.23,6.219,22.224,27.19,13.112,16.130,34.133,37]tetrapentaconta-1(42),3,5,9(52),10,12,14,16(51),19,21,24,26,30(46),31,33,35,37(45),40,43,47,49,53-docosaene-5,20,26,41-tetracarboxylate 在 sodium hydroxide 作用下， 以 四氢呋喃 、 二甲基亚砜 为溶剂， 反应 48.0h， 以40%的产率得到C₅₄H₄₀O₁₂
  参考文献：
  名称：

  Anionic Cyclophanes as Potential Reversal Agents of Muscle Relaxants by Chemical Chelation

  摘要：

  A series of carboxyl-containing cyclophanes have been designed and synthesised as chemical chelators (or host molecules) of cationic muscle relaxant drugs (or guest molecules). Three of these cyclophane derivatives, 1-3, have been shown by NMR to form 1:1 complexes with the muscle relaxants pancuronium. 4 and gallamine, 5 in D2O, with association constants up to 10(4) M-1. When tested in an in vitro chick biventer muscle preparation, the cyclophanes reversed the neuromuscular block induced by pancuronium and gallamine, with 3 having the most effective reversal against pancuronium (EC50 40 muM). (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00017-3
• 作为产物：
  描述：

  5,5'-亚甲基二水杨酸 在 盐酸 、 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 11.0h， 生成 Tetramethyl 7,18,28,39-tetraoxanonacyclo[38.2.2.23,6.219,22.224,27.19,13.112,16.130,34.133,37]tetrapentaconta-1(42),3,5,9(52),10,12,14,16(51),19,21,24,26,30(46),31,33,35,37(45),40,43,47,49,53-docosaene-5,20,26,41-tetracarboxylate
  参考文献：
  名称：

  Anionic Cyclophanes as Potential Reversal Agents of Muscle Relaxants by Chemical Chelation

  摘要：

  A series of carboxyl-containing cyclophanes have been designed and synthesised as chemical chelators (or host molecules) of cationic muscle relaxant drugs (or guest molecules). Three of these cyclophane derivatives, 1-3, have been shown by NMR to form 1:1 complexes with the muscle relaxants pancuronium. 4 and gallamine, 5 in D2O, with association constants up to 10(4) M-1. When tested in an in vitro chick biventer muscle preparation, the cyclophanes reversed the neuromuscular block induced by pancuronium and gallamine, with 3 having the most effective reversal against pancuronium (EC50 40 muM). (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00017-3