2-acetonyl-7-methoxy-2-methyl-3,4-dihydro-2H-phenanthren-1-one | 28533-14-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• 英文名称: 2-acetonyl-7-methoxy-2-methyl-3,4-dihydro-2H-phenanthren-1-one
• 英文别名: 2-Acetonyl-7-methoxy-2-methyl-3,4-dihydro-2H-phenanthren-1-on；2-Acetonyl-7-methoxy-2-methyl-3,4-dihydrophenanthren-1-one；7-methoxy-2-methyl-2-(2-oxopropyl)-3,4-dihydrophenanthren-1-one
• CAS: 28533-14-4
• 化学式: C₁₉H₂₀O₃
• 分子量: 296.366
• InChiKey: JSZIMEWPBLAYGY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-acetonyl-7-methoxy-2-methyl-3,4-dihydro-2H-phenanthren-1-one 在 barium dihydroxide 作用下， 生成 3-methoxy-13-methyl-11,12,13,17-tetrahydro-cyclopenta[a]phenanthren-16-one
  参考文献：
  名称：

  类固醇激素的类似物。IV。16-酮类固醇衍生物。

  摘要：

  DOI：

  10.1021/jm00298a046
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 吡啶 、 氯化亚砜 、 乙醚 作用下， 生成 2-acetonyl-7-methoxy-2-methyl-3,4-dihydro-2H-phenanthren-1-one
  参考文献：
  名称：

  Theoretical Studies of EPR Parameters and Microstructure of the Rhombic Co2+-VAg Centre in AgCl

  摘要：

  The perturbation formulae of EPR g-factors g(i) (i = x, y, z) and hyperfine constants Ai for a 3d(7) (Co2+) ion at a rhombic octahedral site in a crystal are established from a cluster approach. In these formulae, the contributions from the covalency effect, the configuration interaction and the rhombic crystal field are considered and the parameters used in the calculation of EPR parameters. except the core polarization constant x in the calculation of Al, can be estimated from the optical spectra and the structure data of the studied system. From these formulae, the EPR parameters g(i) and A(i) for the rhombic Co2+-V-Ag centre in AgCl are reasonably explained by considering suitable rhombic distortion and so the microstructure of this rhombic centre is obtained.

  DOI：

  10.1002/(sici)1521-3951(200008)220:2<941::aid-pssb941>3.0.co;2-j

文献信息

• Analogs of steroid hormones. IV. 16-Keto steroid derivatives
  作者：Richard E. Juday、Bonnie. Bukwa

  DOI：10.1021/jm00298a046

  日期：1970.7.1
• Theoretical Studies of EPR Parameters and Microstructure of the Rhombic Co2+-VAg Centre in AgCl
  作者：Wen-Chen Zheng、Shao-Yi Wu

  DOI：10.1002/(sici)1521-3951(200008)220:2<941::aid-pssb941>3.0.co;2-j

  日期：2000.8

  The perturbation formulae of EPR g-factors g(i) (i = x, y, z) and hyperfine constants Ai for a 3d(7) (Co2+) ion at a rhombic octahedral site in a crystal are established from a cluster approach. In these formulae, the contributions from the covalency effect, the configuration interaction and the rhombic crystal field are considered and the parameters used in the calculation of EPR parameters. except the core polarization constant x in the calculation of Al, can be estimated from the optical spectra and the structure data of the studied system. From these formulae, the EPR parameters g(i) and A(i) for the rhombic Co2+-V-Ag centre in AgCl are reasonably explained by considering suitable rhombic distortion and so the microstructure of this rhombic centre is obtained.