16,50-Dimethoxy-3,29,37,63-tetraoxa-11,12,20,21,45,46,54,55,69,70,71,72-dodecazanonacyclo[63.3.1.114,18.131,35.148,52.04,9.023,28.038,43.057,62]doheptaconta-1(69),4,6,8,10,12,14,16,18(72),19,21,23,25,27,31(71),32,34,38,40,42,44,46,48(70),49,51,53,55,57,59,61,65,67-dotriacontaene-10,22,44,56-tetrol | 1292358-48-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 16,50-Dimethoxy-3,29,37,63-tetraoxa-11,12,20,21,45,46,54,55,69,70,71,72-dodecazanonacyclo[63.3.1.114,18.131,35.148,52.04,9.023,28.038,43.057,62]doheptaconta-1(69),4,6,8,10,12,14,16,18(72),19,21,23,25,27,31(71),32,34,38,40,42,44,46,48(70),49,51,53,55,57,59,61,65,67-dotriacontaene-10,22,44,56-tetrol
• 英文别名: 16,50-dimethoxy-3,29,37,63-tetraoxa-11,12,20,21,45,46,54,55,69,70,71,72-dodecazanonacyclo[63.3.1.114,18.131,35.148,52.04,9.023,28.038,43.057,62]doheptaconta-1(69),4,6,8,10,12,14,16,18(72),19,21,23,25,27,31(71),32,34,38,40,42,44,46,48(70),49,51,53,55,57,59,61,65,67-dotriacontaene-10,22,44,56-tetrol
• CAS: 1292358-48-5
• 化学式: C₅₈H₄₈N₁₂O₁₀
• 分子量: 1073.09
• InChiKey: GDNBSQPGZQJFQZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.1
• 重原子数：
  80
• 可旋转键数：
  2
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  287
• 氢给体数：
  4
• 氢受体数：
  22

反应信息

• 作为反应物：
  描述：

  16,50-Dimethoxy-3,29,37,63-tetraoxa-11,12,20,21,45,46,54,55,69,70,71,72-dodecazanonacyclo[63.3.1.114,18.131,35.148,52.04,9.023,28.038,43.057,62]doheptaconta-1(69),4,6,8,10,12,14,16,18(72),19,21,23,25,27,31(71),32,34,38,40,42,44,46,48(70),49,51,53,55,57,59,61,65,67-dotriacontaene-10,22,44,56-tetrol 在 strontium chloride 作用下， 以 氘代甲醇-d 为溶剂， 生成
  参考文献：
  名称：

  用于识别重金属离子的动态组合库†

  摘要：

  我们目前使用of动态组合库（DCL）来识别对碱土金属离子比碱金属离子具有选择性的大环受体。特别是，有毒重金属离子Sr 2+和Ba 2+会引起DCLs的特征变化。分离出四个大环，并通过LCMS，HRMS，NMR和X射线晶体学进行表征。通过紫外-可见光谱的结合研究证实了在DCL中观察到的选择性。

  DOI：

  10.1039/c1ob05976a

文献信息

• Metal induced folding: synthesis and conformational analysis of the lanthanide complexes of two 44-membered hydrazone macrocycles
  作者：Jörg M. Klein、Jack K. Clegg、Vittorio Saggiomo、Lisa Reck、Ulrich Lüning、Jeremy K. M. Sanders

  DOI：10.1039/c2dt11861k

  日期：——

  Six new lanthanide complexes of two 44-membered macrocycles have been prepared and characterised in solution. An analysis of the conformations of the free macrocycles and their lanthanide complexes both in solution (2D NMR) and in solid state (X-ray crystallography) demonstrate that the complexation induces changes in folding of the macrocycles.

  两个 44 元大环的六种新的镧系元素配合物已在溶液中制备和表征。对溶液中（2D NMR）和固态（X 射线晶体学）中游离大环化合物及其镧系元素配合物的构象分析表明，络合会引起大环化合物折叠的变化。