5,6,7,8-Tetradeutero-flavon | 54849-74-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 黄酮类化合物
• 英文名称: 5,6,7,8-Tetradeutero-flavon
• 英文别名: 5,6,7,8-Tetradeuterio-2-phenylchromen-4-one
• CAS: 54849-74-0
• 化学式: C₁₅H₁₀O₂
• 分子量: 226.211
• InChiKey: VHBFFQKBGNRLFZ-DOGSKSIHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  苯甲酰氯 、 ortho-hydroxyacetophenone-d4 在 sodium hydride 作用下， 生成 5,6,7,8-Tetradeutero-flavon
  参考文献：
  名称：

  Semi-empirical and vibrational studies of flavone and some deuterated analogues

  摘要：

  The infrared solid state, Raman solid state and tetrachloride solution spectra of flavone have been obtained. Assignments of most of the vibrational data have been performed by comparison between the spectra of flavone and three isotopic species, deuterated on the A, B and C rings, respectively. The vibrational frequencies for all the investigated compounds have been calculated from the conformational analysis of flavone using the semi-empirical AM1 method and compared with experimental values. The correlation is more or less satisfactory; however, for some vibrational modes, the calculated isotopic shifts agree better with experiment than do the frequencies themselves, Specific vibrational modes which retain a benzene ring monosubstituted and ortho-distributed character have been recognized in the spectra, according to literature data, isotopic frequency shifts and graphic representation of the atomic displacements.

  DOI：

  10.1016/0584-8539(93)e0033-s