53,57,61,64-Tetra(undecyl)-5,16,20,31,35,46-hexaoxa-7,14,22,29,37,44-hexazatetradecacyclo[48.13.1.04,62.06,15.08,13.017,60.019,58.021,30.023,28.032,56.034,54.036,45.038,43.047,52]tetrahexaconta-1(63),2,4(62),6,8,10,12,14,17,19(58),21,23,25,27,29,32(56),33,36,38,40,42,44,47(52),48,50,54,59-heptacosaene-2,49-diol | 187962-26-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 53,57,61,64-Tetra(undecyl)-5,16,20,31,35,46-hexaoxa-7,14,22,29,37,44-hexazatetradecacyclo[48.13.1.04,62.06,15.08,13.017,60.019,58.021,30.023,28.032,56.034,54.036,45.038,43.047,52]tetrahexaconta-1(63),2,4(62),6,8,10,12,14,17,19(58),21,23,25,27,29,32(56),33,36,38,40,42,44,47(52),48,50,54,59-heptacosaene-2,49-diol
• 英文别名: 53,57,61,64-tetra(undecyl)-5,16,20,31,35,46-hexaoxa-7,14,22,29,37,44-hexazatetradecacyclo[48.13.1.04,62.06,15.08,13.017,60.019,58.021,30.023,28.032,56.034,54.036,45.038,43.047,52]tetrahexaconta-1(63),2,4(62),6,8,10,12,14,17,19(58),21,23,25,27,29,32(56),33,36,38,40,42,44,47(52),48,50,54,59-heptacosaene-2,49-diol
• CAS: 187962-26-1
• 化学式: C₉₆H₁₁₈N₆O₈
• 分子量: 1484.03
• InChiKey: JGMIZIJVRZANCT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  33.2
• 重原子数：
  110
• 可旋转键数：
  40
• 环数：
  14.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  173
• 氢给体数：
  2
• 氢受体数：
  14

反应信息

• 作为反应物：
  描述：

  53,57,61,64-Tetra(undecyl)-5,16,20,31,35,46-hexaoxa-7,14,22,29,37,44-hexazatetradecacyclo[48.13.1.04,62.06,15.08,13.017,60.019,58.021,30.023,28.032,56.034,54.036,45.038,43.047,52]tetrahexaconta-1(63),2,4(62),6,8,10,12,14,17,19(58),21,23,25,27,29,32(56),33,36,38,40,42,44,47(52),48,50,54,59-heptacosaene-2,49-diol 、 二氯二甲基硅烷 在 三乙胺 作用下， 以 甲苯 为溶剂， 反应 2.0h， 以77%的产率得到48,48-Dimethyl-52,56,60,64-tetra(undecyl)-2,13,17,28,32,43,47,49-octaoxa-4,11,19,26,34,41-hexaza-48-silapentadecacyclo[48.15.1.151,65.03,12.05,10.014,63.016,61.018,27.020,25.029,59.031,57.033,42.035,40.044,55.046,53]heptahexaconta-1(66),3,5,7,9,11,14(63),15,18,20,22,24,26,29,31(57),33,35,37,39,41,44,46(53),50,54,58,61,65(67)-heptacosaene
  参考文献：
  名称：

  具有内向二烷基甲硅烷基和磷孤对的官能化空泡的合成

  摘要：

  描述了具有二烷基甲硅烷基基团的Cavitands，涉及附近δ0区域的1 H NMR光谱。内向和外向烷基向空腔的化学位移差异表明，内向烷基被置于强π环境下。这些发现已被放大到新型磷配体的合成。

  DOI：

  10.1016/j.tetlet.2008.05.103

文献信息

• Introverted Brønsted acid cavitands for selective conjugate addition reactions
  作者：Yasuhiro Matsumoto、Yuta Taguchi、Naruhiro Yoshida、Shugo Tokai、Tomoyuki Maruyama、Tetsuo Iwasawa

  DOI：10.1080/10610278.2021.1981323

  日期：2021.6.3

  derivatives were applied in Brønsted acid-assisted catalytic conjugate addition reactions. The results were ranked with the control of diphenyl hydrogen phosphate as well as among those four cavitands. The structure–activity relationship revealed that the catalyst centre surrounded by two trans-positioned quinoxalines significantly influences reaction profile and product distribution. This comparative study

  摘要 成功合成了四种具有磷酸氢二酯基团的新型喹喔啉跨膜空腔化合物。这些磷衍生物应用于布朗斯台德酸辅助催化共轭加成反应。结果与磷酸氢二苯酯的对照以及在这四种空洞中进行排序。构效关系表明，被两个反位喹喔啉包围的催化剂中心显着影响反应曲线和产物分布。这项比较研究为我们未来的催化空化化学和人工酶催化提供了知识基础。
• Synthesis of the functionalized cavitands with inwardly directed dialkylsilyl groups and phosphorous lone pairs
  作者：Tetsuo Iwasawa、Yoshiki Nishimoto、Kento Hama、Toshinori Kamei、Masaki Nishiuchi、Yasuhiko Kawamura

  DOI：10.1016/j.tetlet.2008.05.103

  日期：2008.8

  Cavitands endowed with dialkylsilyl groups are described, involving the 1H NMR spectra of nearby δ 0 areas. The differences of chemical shifts between in- and outwardly directed alkyls toward the cavity disclosed that introverted alkyls were put under strong π surroundings. The findings have been amplified to the synthesis of novel phosphorous ligands.

  描述了具有二烷基甲硅烷基基团的Cavitands，涉及附近δ0区域的1 H NMR光谱。内向和外向烷基向空腔的化学位移差异表明，内向烷基被置于强π环境下。这些发现已被放大到新型磷配体的合成。