7,14,21,28,35,42-Hexabutoxy-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.38,37.316,29.113,17.134,38.03,40.019,24.05,49.026,52]tetrapentaconta-1(42),2,5,7,13,15,17(54),19,21,23,26,28,34,36,38(47),40,49,51-octadecaene | 1068161-88-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 7,14,21,28,35,42-Hexabutoxy-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.38,37.316,29.113,17.134,38.03,40.019,24.05,49.026,52]tetrapentaconta-1(42),2,5,7,13,15,17(54),19,21,23,26,28,34,36,38(47),40,49,51-octadecaene
• 英文别名: 7,14,21,28,35,42-hexabutoxy-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.38,37.316,29.113,17.134,38.03,40.019,24.05,49.026,52]tetrapentaconta-1(42),2,5,7,13,15,17(54),19,21,23,26,28,34,36,38(47),40,49,51-octadecaene
• CAS: 1068161-88-5
• 化学式: C₇₂H₉₀O₁₂
• 分子量: 1147.5
• InChiKey: MBEBWVSRIXOZEH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  18
• 重原子数：
  84
• 可旋转键数：
  24
• 环数：
  20.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  111
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  7,14,21,28,35,42-Hexabutoxy-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.38,37.316,29.113,17.134,38.03,40.019,24.05,49.026,52]tetrapentaconta-1(42),2,5,7,13,15,17(54),19,21,23,26,28,34,36,38(47),40,49,51-octadecaene 、 氙气 以 further solvent(s) 为溶剂， 生成
  参考文献：
  名称：

  Cryptophane-Xenon Complexes in Organic Solvents Observed through NMR Spectroscopy

  摘要：

  The interaction of xenon with cryptophane derivatives is analyzed by NMR by using either thermal or hyperpolarized. noble gas. Twelve hosts differing by their stereochemistry, cavity size, and the nature and the number of the substituents on the aromatic rings have been included in the study, in the aim of extracting some clues for the optimization of Xe-129-NMR based biosensors derived from these cage molecules. Four important properties have been examined: xenon-host binding constant, in-out exchange rate of the noble gas, chemical shift, and relaxation of caged xenon. This work aims at understanding the main characteristics of the host-guest interaction in order to choose the best candidate for the biosensing approach. Moreover, rationalizing xenon chemical shift as a function of structural parameters would also help for setting up multiplexing applications. Xenon exhibits the highest affinity for the smallest cryptophane, namely cryptophane-111, and a long relaxation time inside it, convenient for conservation of its hyperpolarization. However, very slow in-out xenon exchange could represent a limitation for its future applicability for the biosensing approach, because the replenishment of the cage in laser-polarized xenon, enabling a further gain in sensitivity, cannot be fully exploited.

  DOI：

  10.1021/jp807425t

文献信息

• Investigation of chloromethane complexes of cryptophane-A analogue with butoxy groups using¹³C NMR in the solid state and solution along with single crystal X-ray diffraction
  作者：Emilie Steiner、Renny Mathew、Iwan Zimmermann、Thierry Brotin、Mattias Edén、Jozef Kowalewski

  DOI：10.1002/mrc.4265

  日期：2015.8

  rationalize this unexpected result, we performed single crystal X-ray diffraction studies, which confirmed that both guest molecules indeed were present inside the cryptophane cavity, with a certain level of disorder. To improve the insight in the dynamics, we performed a (13)C NMR spin-lattice relaxation study for the dichloromethane guest in solution. The system was characterized by chemical exchange, which

  通过魔术角旋转（13）C NMR光谱研究了处于固态的带有丁氧基的隐烷甲类似物（隐甲烷-But）与氯甲烷（氯仿，二氯甲烷）之间的客体-客体络合物。用（13）C-（1）H偶极重耦合的分离局部场方法来确定残留在宿主腔中的客体分子的残留偶极耦合。对于氯仿客体，残留的偶极相互作用估计为约19 kHz，与客体在腔中的活动性受到严格限制相一致，而封入的二氯甲烷中没有观察到残留的相互作用。为了合理化这一出乎意料的结果，我们进行了单晶X射线衍射研究，该研究证实了两种来宾分子确实存在于隐睾酮腔内，有一定程度的混乱。为了提高对动力学的认识，我们对溶液中的二氯甲烷客体进行了（13）C NMR自旋晶格弛豫研究。该系统的特点是化学交换，化学交换的时间尺度较慢，但​​弛豫速率较快。尽管存在这些不利条件，但我们证明了可以对数据进行分析，并且结果与隐睾腔内二氯甲烷的各向同性重新定向是一致的。