8-methyldihydrochelerythrine | 159465-79-9

• 分子结构分类: 有机化合物 - 生物碱及其衍生物 - 苯并菲啶生物碱
• 英文名称: 8-methyldihydrochelerythrine
• 英文别名: 1,2-dimethoxy-12,13-dimethyl-12,13-dihydro-[1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine；1,2-Dimethoxy-12,13-dimethyl-12,13-dihydro-[1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin；8-Methyldihydrochelerythrine；1,2-dimethoxy-12,13-dimethyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
• CAS: 159465-79-9
• 化学式: C₂₂H₂₁NO₄
• 分子量: 363.413
• InChiKey: NDRJOHZGHCUTCQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  27
• 可旋转键数：
  2
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  40.2
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  甲基碘化镁 、 alkaline earth salt of/the/ methylsulfuric acid 在 乙醚 作用下， 生成 8-methyldihydrochelerythrine
  参考文献：
  名称：

  Karrer, Chemische Berichte, 1917, vol. 50, p. 212

  摘要：

  DOI：

文献信息

• Simple Classical Mapping of the Spin-Polarized Quantum Electron Gas: Distribution Functions and Local-Field Corrections
  作者：M. W. C. Dharma-wardana、F. Perrot

  DOI：10.1103/physrevlett.84.959

  日期：——

  We use the now well known spin unpolarized exchange-correlation energy E-xc of the uniform electron gas as the basic "many-body" input to determine the temperature T-q of a classical Coulomb fluid having the same correlation energy as the quantum system. It is shown that the spin-polarized pair distribution functions (SPDFs) of the classical fluid at T-q, obtained using the hypernetted chain equation, are in excellent agreement with those of the T = 0 quantum fluid obtained by quantum Monte Carlo (QMC) simulations. These methods are computationally simple and easily applied to problems which are currently beyond QMC simulations. Results are presented for the SPDFs and the local-field corrections to the response functions of the electron fluid at T = 0 and finite T.