3,3-Dimethyl-2-phenyl-1,2,4a,5,6,7,8,8a-octahydroquinolin-4-one | 154118-41-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 3,3-Dimethyl-2-phenyl-1,2,4a,5,6,7,8,8a-octahydroquinolin-4-one
• CAS: 154118-41-9
• 化学式: C₁₇H₂₃NO
• 分子量: 257.376
• InChiKey: CWPHMRBEJDXXQF-UHFFFAOYSA-N

物化性质

• 沸点：
  382.2±30.0 °C(predicted)
• 密度：
  1.015±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  19
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  29.1
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  二硫化碳 、 3,3-Dimethyl-2-phenyl-1,2,4a,5,6,7,8,8a-octahydroquinolin-4-one 、 nickel dichloride 在 氨 、 氯化铵 作用下， 以 水 、 乙腈 为溶剂， 生成
  参考文献：
  名称：

  bis(2-Aryldecahydroquinolin-4-onedithiocarbamato)-metal(II) Complexes: A New Preparative Method and Characterization Along with¹³C and¹H NMR Decoupling Studies

  摘要：

  2-Aryldecahydroquinolin-4-ones, unlike mere piperidines, do not form dithiocarbamic acids on addition of carbon disulphide under alkaline condition. Invariably, xanthates are formed when carbon disulphide is added to the amine in the presence of alcohol. In the present study dithiocarbamato complexes involving 2-aryldecahydroquinolin-4-ones and Ni(II) and Cu(II) metal ions are reported for the first time. The deprotonation of 2-aryldecahydroquinolin-4-ones takes place in a NH3/NH4Cl buffer medium (pH=10) in acetonitrile followed by the addition of carbon disulphide and the corresponding aqueous solution of the metal ion. The isolated complexes were of the formula M(Ldtc)(2); M(II) = Ni(II) and Cu(II), Ldtc = 2-aryldecahydroquinolin-4-onedithiocarbamate anion derivatives. These complexes were characterized by microanalyses, IR, UV, TG and mass spectral studies. A representative nickel(II) complex has also been subjected to an extensive H-1 NMR decoupling study along with C-13 NMR and mass spectral analysis, clearly indicating the manifestation of complexation on the stereochemistry of the bicyclic ring of the ligand frame work. H-1 NMR spectral data indicated the significance of the 'thioureide' structure contribution to the stability of the present set of complexes which is not available from IR studies. The downfield shift of the H-1 NMR signals and the upfield shift of the C(2) carbon in C-13 NMR spectra of the complexes indicates that the heterocyclic ring deviates from the normal chair conformation on complexation.

  DOI：

  10.1080/00945719608004332
• 作为产物：
  描述：

  1-(1-环己烯-1-基)-2-甲基-1-丙酮 、 苯甲醛 在 哌啶 、 ammonium acetate 作用下， 以 乙醇 为溶剂， 生成 3,3-Dimethyl-2-phenyl-1,2,4a,5,6,7,8,8a-octahydroquinolin-4-one
  参考文献：
  名称：

  一些2-Aryl-trans-decahydroquinolin-4-ones的构型和构象研究

  摘要：

  使用 1H、13C、COZY 和 HETCOR 光谱数据的组合确定了质子和碳信号的分配以及取代的 2-芳基-反式-十氢喹啉-4-酮的构象。光谱数据分析表明，这些化合物主要以双椅构象存在，芳基和烷基取代基在赤道方向。在 C-3 处引入烷基会导致 C-2-C-3 键周围的环变平。根据质子-质子耦合常数 (J9,10)，发现环之间的连接是反式的。

  DOI：

  10.1002/(sici)1097-458x(199608)34:8<582::aid-omr925>3.0.co;2-o

文献信息

• Bhavani, N.; Natarajan, D., Journal of the Indian Chemical Society, 1993, vol. 70, # 3, p. 259 - 260
  作者：Bhavani, N.、Natarajan, D.

  DOI：——

  日期：——