| 137466-03-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• CAS: 137466-03-6
• 化学式: C₁₅H₁₂FNO₂
• 分子量: 258.257
• InChiKey: NEDPVLQFUGCGSQ-CAAGJAQSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.19
• 重原子数：
  19.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  38.66
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  乙酸酐 、 <¹⁵N>-9-Fluoro-2,3-dihydro-1H-benzinden-1-one oxime 以 溶剂黄146 为溶剂， 生成
  参考文献：
  名称：

  Nuclear spin-spin coupling via nonbonded interactions. 7. Effects of molecular structure on nitrogen-fluorine coupling

  摘要：

  To test whether the recently discovered phenomenon of through-space nuclear spin-spin coupling between intramolecularly crowded N-15 and F-19 nuclei shows the same sort of striking dependence on molecular structure as the long-known phenomenon of through-space nuclear spin-spin coupling between pairs of intramolecularly crowded F-19 nuclei, several N-15-enriched oximes and some simple derivatives thereof were synthesized and their J(NF) values were determined by F-19 NMR spectroscopy. The experimental J(NF) values ranged from 8.6 to 43.5 Hz. The molecular structures of these compounds were determined by single-crystal X-ray diffraction. The observed dependence of the N-15-F-19 coupling constants on molecular structure was qualitatively consistent with the predictions of the lone-pair orbital overlap theory that was developed earlier to account for through-space coupling involving fluorine nuclei.

  DOI：

  10.1021/jo00027a063