N(2'),N(2')-dimethyl-6'-(3α,7α-dihydroxy-5β-24-norcholyl)-1',3',5'-triazine-2',4'-diamine | 1194207-47-0

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: N(2'),N(2')-dimethyl-6'-(3α,7α-dihydroxy-5β-24-norcholyl)-1',3',5'-triazine-2',4'-diamine
• CAS: 1194207-47-0
• 化学式: C₂₈H₄₇N₅O₂
• 分子量: 485.713
• InChiKey: GQZANTSFKTZKBB-GXCBAOHPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.08
• 重原子数：
  35.0
• 可旋转键数：
  5.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  108.39
• 氢给体数：
  3.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  鹅脱氧胆酸甲酯 、 盐酸二甲双胍 在 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 19.0h， 以37%的产率得到N(2'),N(2')-dimethyl-6'-(3α,7α-dihydroxy-5β-24-norcholyl)-1',3',5'-triazine-2',4'-diamine
  参考文献：
  名称：

  Facile synthesis of 5β-cholane-sym-triazine conjugates starting from metformin and bile acid methyl esters: Liquid and solid state NMR characterization and single crystal structure of lithocholyl triazine

  摘要：

  Four bile acid-triazine conjugates: N-2',N-2'-dimethyl-6'-(3 alpha-hydroxy-5 beta-24-norcholyl)-1',3',5'-triazine-2',4'-diamine (lithocholyl triazine, 4a), N-2',N-2'-dimethyl-6'-(3 alpha,7 alpha-dihydroxy-5 beta-24-norcholyl)-1',3',5'-triazine-2',4'-diamine (chenodeoxycholyl triazine, 4b), N-2',N-2'-dimethyl-6'6'-(3 alpha,12 alpha-dihydroxy-5 beta-24-norcholyl)-1',3',5'-triazine-2',4'-diamine (deoxycholyl triazine) (4c), and N-2',N-2'-dimethyl-6'-(3 alpha,7 alpha,12 alpha-trihydroxy-5 beta-24-norcholyl)-1',3',5'-triazine-2',4'-diamine (cholyl triazine) (4d) have been prepared and characterized by liquid and solid state NMR. An improved synthetic method produced better yields and an easier purification procedure for 4d than reported in the literature. Single crystal structure of 4a is reported: empirical formula C28H47N5O, monoclinic P2(1) space group with unit cell dimensions, a 18.7135(5) angstrom, b 7.4510(2) angstrom, c 19.3073(5) angstrom, beta 95.7290(10)degrees, volume 2678.65(12) angstrom(3). (C) 2009 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2009.08.008