Ethyl 2-[[3,9,15,21-tetratert-butyl-38-(2-ethoxy-2-oxoethoxy)-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetate | 891847-57-7

• 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: Ethyl 2-[[3,9,15,21-tetratert-butyl-38-(2-ethoxy-2-oxoethoxy)-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetate
• 英文别名: ethyl 2-[[3,9,15,21-tetratert-butyl-38-(2-ethoxy-2-oxoethoxy)-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetate
• CAS: 891847-57-7
• 化学式: C₅₈H₇₈O₁₀
• 分子量: 935.251
• InChiKey: GBKMMFVZAWDENR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.3
• 重原子数：
  68
• 可旋转键数：
  14
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  108
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  Ethyl 2-[[3,9,15,21-tetratert-butyl-38-(2-ethoxy-2-oxoethoxy)-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetate 在 草酰氯 、 四甲基氢氧化铵 、 sodium hydride 作用下， 以 四氢呋喃 、 水 、 苯 为溶剂， 反应 60.0h， 生成 N-methylsulfonyl-2-[[3,9,15,21-tetratert-butyl-38-[2-(methanesulfonamido)-2-oxoethoxy]-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetamide
  参考文献：
  名称：

  二电离p -叔-butylcalix [4]芳烃-1,2-冠-4的配体：合成和高的二价金属离子提取选择性

  摘要：

  合成了具有圆锥构象的双电离对-叔丁基杯[4]芳烃-1,2-冠-4醚，并通过NMR光谱验证了它们的构象和区域选择性。新的配体是对Ba 2+具有高选择性的有效萃取剂，可竞争性地从水溶液中萃取碱土金属阳离子到氯仿中，对Ba 2+具有选择性。

  DOI：

  10.1016/j.tetlet.2006.03.060
• 作为产物：
  描述：

  三乙二醇二(对甲苯磺酸酯) 在 sodium hydride 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 生成 Ethyl 2-[[3,9,15,21-tetratert-butyl-38-(2-ethoxy-2-oxoethoxy)-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetate
  参考文献：
  名称：

  Application of Nano-Baskets for Extraction of Lanthanides

  摘要：

  我们合成了八种质子可二离子化的二酸纳米篮构象，包括 25,26-二（羧基甲氧基）钙[4]烯-crown-3、-crown-4、-crown-5 和 -crown-6 锥构象，并证明它们能有效地萃取镧系阳离子。它们的选择性在很大程度上受溶液酸度和钙钛矿冠构象的影响。将对叔丁基分子置于上边缘可提高萃取负荷。带有冠-4-醚分子的支架的负载量最小，而带有冠-3-和冠-5-醚分子的支架的选择性最好。

  DOI：

  10.3184/174751912x13527973569178

文献信息

• Effect of Crown Ring Size and Upper Moiety on the Extraction of s-Block Metals by Ionizable Calixcrown Nano-baskets
  作者：Bahram Mokhtari、Kobra Pourabdollah

  DOI：10.5012/bkcs.2011.32.11.3979

  日期：2011.11.20

  verified by H and C NMR spectroscopy, IR spectroscopy and elemental analysis. The competitive solvent extractions of alkali and alkaline earth metal cations were studied using such nano-baskets. The novelty of this study is including three binding units of calixarene's bowl, crown ether's ring and electron-donor ionizable moieties in a unique scaffold to assess the binding tendency towards the cations. The

  合成了8个锥形25,26-二(羧甲氧基)杯[4]芳烃冠-3,4,5,6的可电离纳米篮，并通过H和C NMR光谱、IR光谱和元素分析进行​​了验证。使用这种纳米篮研究了碱金属和碱土金属阳离子的竞争性溶剂萃取。本研究的新颖之处在于在一个独特的支架中包括三个结合单元，即杯芳烃碗、冠醚环和电子供体可电离部分，以评估对阳离子的结合趋势。这项工作的目的是研究此类配合物的萃取效率、选择性和 pH1/2。溶剂萃取实验结果表明，这些化合物是碱金属和碱土金属阳离子的有效萃取剂。它们的选择性很大程度上受溶液酸度和杯冠构象的影响。一种构象异构体在 pH ≥ 4 时对 Na 具有选择性，而另一种在 pH 6 及更高时对 Ba 具有高度选择性。
• Electrochemical Study of Structural Effects in Complexation of Nano-baskets: Calix[4]-1,2-crown-3, -crown-4, -crown-5, -crown-6
  作者：Bahram Mokhtari、Kobra Pourabdollah

  DOI：10.1080/15533174.2012.680131

  日期：2012.9.1

  Eight nano-baskets of calix[4]arene-1,2-crown-3, -crown-4, -crown-5, -crown-6 were synthesized and their binding abilities towards alkali and alkaline earth metals as well as some lanthanides were studied using differential pulse voltammetry. The novelty of this study was investigation of those macrocyclic complexes by voltammetric behaviors of two acidic moieties in each scaffold during complexation of crown ether ring. The results revealed that by increasing the binding ability of macrocycle and cation, the anodic oxidation peak of carboxylic acids was decreased. Moreover, the voltammetric traces of low energy complexes did not affected by encapsulated cations in the coordination space of crown ether.
• Application of Nano-Baskets for Extraction of Lanthanides
  作者：Bahram Mokhtari、Kobra Pourabdollah

  DOI：10.3184/174751912x13527973569178

  日期：2012.12

  Eight proton di-ionisable diacid conformers of nano-baskets including 25,26-di(carboxymethoxy)calix[4]arene-crown-3, -crown-4, -crown-5 and -crown-6 in the cone conformation have been synthesised and shown to extract lanthanide cations effectively. Their selectivities were greatly influenced by the acidity of the solution and the conformations of the calix-crown. The extraction loading was improved by having the p-tert-butyl-moiety in the upper rim. The scaffold bearing the crown-4 ether moiety showed the least loading, while scaffolds with crown-3- and crown-5-ether moieties had the best selectivities.

  我们合成了八种质子可二离子化的二酸纳米篮构象，包括 25,26-二（羧基甲氧基）钙[4]烯-crown-3、-crown-4、-crown-5 和 -crown-6 锥构象，并证明它们能有效地萃取镧系阳离子。它们的选择性在很大程度上受溶液酸度和钙钛矿冠构象的影响。将对叔丁基分子置于上边缘可提高萃取负荷。带有冠-4-醚分子的支架的负载量最小，而带有冠-3-和冠-5-醚分子的支架的选择性最好。
• Di-ionizable p-tert-butylcalix[4]arene-1,2-crown-4 ligands: synthesis and high divalent metal ion extraction selectivity
  作者：Chuqiao Tu、Kazimierz Surowiec、Richard A. Bartsch

  DOI：10.1016/j.tetlet.2006.03.060

  日期：2006.5

  with their conformation and regioselectivity verified by NMR spectroscopy. The new ligands are efficient extractants with high selectivity for Ba2+ in competitive solvent extraction of alkaline earth metal cations from aqueous solutions into chloroform.

  合成了具有圆锥构象的双电离对-叔丁基杯[4]芳烃-1,2-冠-4醚，并通过NMR光谱验证了它们的构象和区域选择性。新的配体是对Ba 2+具有高选择性的有效萃取剂，可竞争性地从水溶液中萃取碱土金属阳离子到氯仿中，对Ba 2+具有选择性。