| 1404499-84-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 萘并吡喃类
• CAS: 1404499-84-8
• 化学式: C₅₄H₇₀O₆
• 分子量: 815.146
• InChiKey: NOKSABYCUJCUDD-SJYHVKDISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.11
• 重原子数：
  60.0
• 可旋转键数：
  0.0
• 环数：
  16.0
• sp3杂化的碳原子比例：
  0.74
• 拓扑面积：
  93.06
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  1,4-bis[3α-(but-3-enoyloxy)-17β-hydroxy-5α-androstan-17α-yl-ethynyl]-2,3-difluorobenzene 在 RuCl2(1,3-dimesityl-imidazolidin-2-yl)(PCy3)(=CHPh) 作用下， 以 甲苯 为溶剂， 反应 3.0h， 生成 、
  参考文献：
  名称：

  Macrocyclic Molecular Rotors with Bridged Steroidal Frameworks

  摘要：

  In this work, we describe the synthesis and solid-state dynamics of isomeric molecular rotors 7E and 7Z, consisting of two androstane steroidal frameworks linked by the D rings by triple bonds at their C17 positions to a 1,4-phenylene rotator. They are also linked by the A rings by an alkenyl diester bridge to restrict the conformational flexibility of the molecules and reduce the number of potential crystalline arrays. The analysis of the resulting molecular structures and packing motifs offered insights of the internal dynamics that were later elucidated by means of line shape analyses of the spectral features obtained through variable-temperature solid-state C-13 NMR; such analysis revealed rotations in the solid state occurring at kilohertz frequency at room temperature.

  DOI：

  10.1021/jo3020402