Ethyl 2-[[3,9,15,21-tetratert-butyl-35-(2-ethoxy-2-oxoethoxy)-25,28,31-trioxahexacyclo[21.9.1.17,11.113,17.05,32.019,24]pentatriaconta-1(32),2,4,7(35),8,10,13,15,17(34),19,21,23-dodecaen-34-yl]oxy]acetate | 938468-98-5

• 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-35-(2-ethoxy-2-oxoethoxy)-25,28,31-trioxahexacyclo[21.9.1.17,11.113,17.05,32.019,24]pentatriaconta-1(32),2,4,7(35),8,10,13,15,17(34),19,21,23-dodecaen-34-yl]oxy]acetate
• CAS: 938468-98-5
• 化学式: C₅₆H₇₄O₉
• 分子量: 891.198
• InChiKey: ZXFJKONFBCYYBB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.5
• 重原子数：
  65
• 可旋转键数：
  14
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  98.8
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  Ethyl 2-[[3,9,15,21-tetratert-butyl-35-(2-ethoxy-2-oxoethoxy)-25,28,31-trioxahexacyclo[21.9.1.17,11.113,17.05,32.019,24]pentatriaconta-1(32),2,4,7(35),8,10,13,15,17(34),19,21,23-dodecaen-34-yl]oxy]acetate 在 草酰氯 、 sodium hydride 作用下， 以 四氢呋喃 、 苯 为溶剂， 反应 6.0h， 生成 5,11,17,23-tetrakis(1,1-dimethylethyl)-27,28-di[N-(methane)sulfonyl carbamoylmethoxy]calix[4]arene-25,26-crown-3
  参考文献：
  名称：

  呈圆锥和1,2-交替构象的双离子化对叔丁基杯[4]芳烃-1,2-冠3配体：合成和金属离子萃取。

  摘要：

  制备了圆锥和1,2-交替构象的新型二离子化对叔丁基杯杯[4]芳烃-1,2-冠-3配体作为潜在的金属离子萃取剂。在Mitsunobu反应条件下，通过Crown-3聚醚单元选择性地连接了杯[4]芳烃平台的近端羟基。除羧酸基团外，还使用了酸度可调的N-（X）磺酰氧基乙酰胺官能团[OCH（2）C（O）NHSO（2）X]，其X基团从甲基到苯基到对硝基苯基到三氟甲基。作为质子可电离的基团 通过（1）H和（13）C NMR光谱确定新配体的构象和区域选择性。从水溶液中竞争性萃取碱金属阳离子和碱土金属阳离子到氯仿中，

  DOI：

  10.1039/b700072c
• 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-35-(2-ethoxy-2-oxoethoxy)-25,28,31-trioxahexacyclo[21.9.1.17,11.113,17.05,32.019,24]pentatriaconta-1(32),2,4,7(35),8,10,13,15,17(34),19,21,23-dodecaen-34-yl]oxy]acetate
  参考文献：
  名称：

  Electrochemical Study of Structural Effects in Complexation of Nano-baskets: Calix[4]-1,2-crown-3, -crown-4, -crown-5, -crown-6

  摘要：

  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.

  DOI：

  10.1080/15533174.2012.680131

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。
• 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。
• Extraction of s-block metals by nano-baskets of calix[4]crown-3
  作者：Bahram Mokhtari、Kobra Pourabdollah

  DOI：10.1139/v2012-020

  日期：2012.6

  cone conformers of di-ionizable p-tert-butylcalix[4]arene-1,2-crown-3 and the cone conformer of p-tert-butylcalix[4]arene-1,2-thiacrown-3 were synthesized and the competitive solvent extractions of alkali and alkaline earth metal cations were studied. The novelty of this study is including three binding units of the calixarene’s bowl, the crown ether’s ring, and electron-donor ionizable moieties in

  三种纳米篮，包括可二离子化对叔丁基杯[4]芳烃-1,2-冠-3的1,2-交替和锥形构象异构体和对叔丁基杯[4]芳烃的锥形构象异构体合成了-1,2-thiacrown-3，研究了碱金属和碱土金属阳离子的竞争性溶剂萃取。这项研究的新颖之处在于在一个独特的支架中包括杯芳烃碗、冠醚环和电子供体可电离部分的三个结合单元，其中根据它们的络合能力选择它们的大小，以显示对阳离子的相同结合趋势. 这项工作的目的是评估此类复合物的提取效率、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。它们的选择性受溶液酸度和杯冠构象的影响很大。一种构象异构体对 Na+ 和...
• 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.
• Di-ionizable p-tert-butylcalix[4]arene-1,2-crown-3 ligands in cone and 1,2-alternate conformations: synthesis and metal ion extraction
  作者：Dongmei Zhang、Xiaodan Cao、David W. Purkiss、Richard. A. Bartsch

  DOI：10.1039/b700072c

  日期：——

  ligands in cone and 1,2-alternate conformations were prepared as potential metal ion extractants. Selective bridging of proximal hydroxyl groups of the calix[4]arene platform by a crown-3 polyether unit was achieved under Mitsunobu reaction conditions. In addition to the carboxylic acid group, the acidity tunable N-(X)sulfonyl oxyacetamide functions [OCH(2)C(O)NHSO(2)X] with X group variation from methyl

  制备了圆锥和1,2-交替构象的新型二离子化对叔丁基杯杯[4]芳烃-1,2-冠-3配体作为潜在的金属离子萃取剂。在Mitsunobu反应条件下，通过Crown-3聚醚单元选择性地连接了杯[4]芳烃平台的近端羟基。除羧酸基团外，还使用了酸度可调的N-（X）磺酰氧基乙酰胺官能团[OCH（2）C（O）NHSO（2）X]，其X基团从甲基到苯基到对硝基苯基到三氟甲基。作为质子可电离的基团 通过（1）H和（13）C NMR光谱确定新配体的构象和区域选择性。从水溶液中竞争性萃取碱金属阳离子和碱土金属阳离子到氯仿中，