11,17,23,29,35-Penta-tert-butyl-37,38,39,40,41-pentamethoxy-42-(methoxyethyloxymethyloxy)-5-nitrocalix[6]arene

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 11,17,23,29,35-Penta-tert-butyl-37,38,39,40,41-pentamethoxy-42-(methoxyethyloxymethyloxy)-5-nitrocalix[6]arene
• 英文别名: 5,11,17,23,29-Pentatert-butyl-38,39,40,41,42-pentamethoxy-37-(2-methoxyethoxymethoxy)-35-nitroheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene；5,11,17,23,29-pentatert-butyl-38,39,40,41,42-pentamethoxy-37-(2-methoxyethoxymethoxy)-35-nitroheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene
• 化学式: C₇₁H₉₃NO₁₀
• 分子量: 1120.52
• InChiKey: WYMYUPLJFVBUBJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  19.3
• 重原子数：
  82
• 可旋转键数：
  16
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  120
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  11,17,23,29,35-Penta-tert-butyl-37,38,39,40,41-pentamethoxy-42-(methoxyethyloxymethyloxy)-5-nitrocalix[6]arene 在 platinum(IV) oxide 氢气 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 以100%的产率得到5-Amino-11,17,23,29,35-penta-tert-butyl-37,38,39,40,41-pentamethoxy-42-(methoxyethyloxymethyloxy)calix[6]arene
  参考文献：
  名称：

  Toward an Artificial Acetylcholinesterase

  摘要：

  The methanolysis of choline p-nitrophenylcarbonate in chloroform containing 1% methanal is catalyzed with turnover by ditopic receptors 1 and 2, consisting of a calix[6]arene connected to a bicyclic guanidinium by means of a short spacer. The calix[6]arene subunit strongly binds to the trimethylammonium head group through cation-ir interactions, whereas the guanidinium moiety is deputed to stabilize through hydrogen bonding reinforced by electrostatic attraction the anionic tetrahedral intermediate resulting from methoxide addition to the ester carbonyl, The observed cholinesterase activity had been anticipated on the basis of the ability of the ditopic receptors 1 and 2 to bind strongly to the choline phosphate DOPC, which is a transition state analogue far the B(Ac)2-type cleavage of choline esters.

  DOI：

  10.1002/1521-3765(20000901)6:17<3228::aid-chem3228>3.0.co;2-p
• 作为产物：
  描述：

  2-甲氧基乙氧基甲基氯 、 5,11,17,23,29-penta-tert-butyl-38,39,40,41,42-pentamethoxy-35-nitrocalix<6>arene-37-ol 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 以85%的产率得到11,17,23,29,35-Penta-tert-butyl-37,38,39,40,41-pentamethoxy-42-(methoxyethyloxymethyloxy)-5-nitrocalix[6]arene
  参考文献：
  名称：

  Magrans, J. Oriol; Ortiz, Angel R.; Molins, M. Antonia, Angewandte Chemie, 1996, vol. 108, # 15, p. 1816 - 1819

  摘要：

  DOI：

文献信息

• Magrans, J. Oriol; Ortiz, Angel R.; Molins, M. Antonia, Angewandte Chemie, 1996, vol. 108, # 15, p. 1816 - 1819
  作者：Magrans, J. Oriol、Ortiz, Angel R.、Molins, M. Antonia、Lebouille, Paul H. P.、Sanchez-Quesada, Jorge、et al.

  DOI：——

  日期：——
• Toward an Artificial Acetylcholinesterase
  作者：Felix Cuevas、Stefano Di Stefano、J. Oriol Magrans、Pilar Prados、Luigi Mandolini、Javier de Mendoza

  DOI：10.1002/1521-3765(20000901)6:17<3228::aid-chem3228>3.0.co;2-p

  日期：2000.9.1

  The methanolysis of choline p-nitrophenylcarbonate in chloroform containing 1% methanal is catalyzed with turnover by ditopic receptors 1 and 2, consisting of a calix[6]arene connected to a bicyclic guanidinium by means of a short spacer. The calix[6]arene subunit strongly binds to the trimethylammonium head group through cation-ir interactions, whereas the guanidinium moiety is deputed to stabilize through hydrogen bonding reinforced by electrostatic attraction the anionic tetrahedral intermediate resulting from methoxide addition to the ester carbonyl, The observed cholinesterase activity had been anticipated on the basis of the ability of the ditopic receptors 1 and 2 to bind strongly to the choline phosphate DOPC, which is a transition state analogue far the B(Ac)2-type cleavage of choline esters.