Tetramethyl 7,14,24,31-tetraoxaheptacyclo[30.2.2.23,6.29,12.215,18.220,23.226,29]hexatetraconta-1(34),3,5,9(44),10,12(43),15,17,20,22,26,28,32,35,37,39,41,45-octadecaene-5,16,22,33-tetracarboxylate | 443687-80-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Tetramethyl 7,14,24,31-tetraoxaheptacyclo[30.2.2.23,6.29,12.215,18.220,23.226,29]hexatetraconta-1(34),3,5,9(44),10,12(43),15,17,20,22,26,28,32,35,37,39,41,45-octadecaene-5,16,22,33-tetracarboxylate
• 英文别名: tetramethyl 7,14,24,31-tetraoxaheptacyclo[30.2.2.23,6.29,12.215,18.220,23.226,29]hexatetraconta-1(34),3,5,9(44),10,12(43),15,17,20,22,26,28,32,35,37,39,41,45-octadecaene-5,16,22,33-tetracarboxylate
• CAS: 443687-80-7
• 化学式: C₅₀H₄₄O₁₂
• 分子量: 836.892
• InChiKey: FNEVWFLBLLWPQS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.1
• 重原子数：
  62
• 可旋转键数：
  8
• 环数：
  22.0
• sp3杂化的碳原子比例：
  0.2
• 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 7,14,24,31-tetraoxaheptacyclo[30.2.2.23,6.29,12.215,18.220,23.226,29]hexatetraconta-1(34),3,5,9(44),10,12(43),15,17,20,22,26,28,32,35,37,39,41,45-octadecaene-5,16,22,33-tetracarboxylate 在 sodium hydroxide 作用下， 以 甲醇 、 二甲基亚砜 为溶剂， 反应 12.0h， 生成 1,10,24,33-tetraoxa-12,20,35,43-tetracarboxy-[2.2.1.2.2.1]paracyclophane
  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 7,14,24,31-tetraoxaheptacyclo[30.2.2.23,6.29,12.215,18.220,23.226,29]hexatetraconta-1(34),3,5,9(44),10,12(43),15,17,20,22,26,28,32,35,37,39,41,45-octadecaene-5,16,22,33-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

文献信息

• Anionic Cyclophanes as Potential Reversal Agents of Muscle Relaxants by Chemical Chelation
  作者：Kenneth S. Cameron、Lee Fielding、Rona Mason、Alan W. Muir、David C. Rees、Simon Thorn、Ming-Qiang Zhang

  DOI：10.1016/s0960-894x(02)00017-3

  日期：2002.3

  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.