1,6,7,1',6',7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-[2,2']binaphthyl-8,8'-dicarbaldehyde bis-allylimine | 121969-49-1

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 1,6,7,1',6',7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-[2,2']binaphthyl-8,8'-dicarbaldehyde bis-allylimine
• 英文别名: 1,6,7,1',6',7'-Hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-[2,2']binaphthyl-8,8'-dicarbaldehyd-bis-allylimin
• CAS: 121969-49-1
• 化学式: C₃₆H₄₀N₂O₆
• 分子量: 596.723
• InChiKey: ZRPGNELNJSSXGJ-SMXMXQJSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.97
• 重原子数：
  44.0
• 可旋转键数：
  9.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  146.1
• 氢给体数：
  6.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  (-)-棉子素 、 丙烯胺 以 乙醇 为溶剂， 反应 2.0h， 以55.1%的产率得到1,6,7,1',6',7'-hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-[2,2']binaphthyl-8,8'-dicarbaldehyde bis-allylimine
  参考文献：
  名称：

  Spectroscopic and semiempirical studies of new Schiff base of gossypol with allylamine in solution

  摘要：

  The Schiff base of racemic gossypol with allylamine (GSBAL) has been studied by FT-IR, H-1 and C-13 NMR spectroscopy as well as by the PM5 semiempirical method. The spectroscopic methods have shown that GSBAL Schiff base exists in chloroform solution as enamine-enamine tautomer. The structure of GSBAL and the hydrogen bonds within this structure have been calculated to show that the allyl groups are out-of-planes of naphthalene rings. The strongest intramolecular hydrogen bond within the structure of GSBAL is formed between (O7H)-H-...-N-16 atoms and it belongs to the medium strong bonds. The other hydrogen bonds, although very weak, play a very important role in stabilising the GSBAL enamine-enamine structure. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2005.04.027