(S)-(-)-anabasine hydroiodide | 20377-52-0

• 分子结构分类: 有机化合物 - 生物碱及其衍生物
• 英文名称: (S)-(-)-anabasine hydroiodide
• 英文别名: (-)-anabasine; hydriodide；(-)-Anabasin; Hydrojodid
• CAS: 20377-52-0
• 化学式: C₁₀H₁₄N₂*HI
• 分子量: 290.147
• InChiKey: PDZMEFOLFZMOID-PPHPATTJSA-N

物化性质

• 熔点：
  252-253 °C(Solv: acetone (67-64-1))

计算性质

• 辛醇/水分配系数(LogP)：
  2.51
• 重原子数：
  13.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  24.92
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  新烟碱 在 碘化铵 作用下， 以 丙酮 为溶剂， 反应 5.0h， 以45%的产率得到(S)-(-)-anabasine hydroiodide
  参考文献：
  名称：

  Spectroscopy and crystal structure of anabasine salts

  摘要：

  The anabasinium hydrochloride, hydriodide and perchlorate were characterized by IR and NMR spectroscopy as well as by X-ray diffraction. Anabasinium hydrochloride crystallizes with three independent ionic pairs in the asymmetric part of the orthorhombic unit cell, while anabasinium hydriodide and perchlorate crystals, being isostructural, are hexagonal and contain only one symmetry independent ionic pair. Despite these differences in the crystal data, both types of crystals display very similar helical solid-state patterns. The reported results combined with the CSD searches indicate an inherent tendency of anabasinium salts to crystallize with multiple asymmetric units, and to form folded arrangements in crystals. In the solid state the anabasinium cations predominantly adopt either synperiplanar or antiperiplanar conformations with respect to the mutual orientation of C*-H and pyridine C-C(N) bonds, with deformations towards, respectively, (+) synclinal or (+) anticlinal rotamers. (C) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2006.11.037