gossypol 3,6,9-trioxadecylhydrazone

• 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: gossypol 3,6,9-trioxadecylhydrazone
• 英文别名: 8-[(E)-[2-[2-(2-methoxyethoxy)ethoxy]ethylhydrazinylidene]methyl]-3-methyl-5-propan-2-yl-2-[1,6,7-trihydroxy-8-[(E)-[2-[2-(2-methoxyethoxy)ethoxy]ethylhydrazinylidene]methyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol
• 化学式: C₄₄H₆₂N₄O₁₂
• 分子量: 838.996
• InChiKey: LWADLGKMFSHMJZ-AXITZHBMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  60
• 可旋转键数：
  25
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  226
• 氢给体数：
  8
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  三甘醇单甲醚 在 吡啶 、 一水合肼 、 三氯化磷 作用下， 以 乙醇 为溶剂， 反应 11.0h， 生成 gossypol 3,6,9-trioxadecylhydrazone
  参考文献：
  名称：

  Spectroscopic studies and PM5 semiempirical calculations of new hydrazone of gossypol with 3,6,9-trioxadecylhydrazine

  摘要：

  A new hydrazone of gossypol with 3,6,9-trioxadecylhydrazine (GHTO) has been synthesised and its structure has been studied by H-1 NMR, C-13 NMR, FT-IR spectroscopy and PM5 semiempirical methods. The results have shown that the newly synthesised hydrazone exists in solution in the N-imine N-imine tautomeric form, stabilized by several intramolecular hydrogen bonds among which the (O7HN16)-N-center dot center dot center dot intramolecular hydrogen bond is the strongest. The structure of GHTO is visualized by the PM5 semiempirical calculations. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2006.06.034

文献信息

• Spectroscopic studies and PM5 semiempirical calculations of new hydrazone of gossypol with 3,6,9-trioxadecylhydrazine
  作者：Grzegorz Bejcar、Piotr Przybylski、Monika Walkowiak、Bogumil Brzezinski

  DOI：10.1016/j.molstruc.2006.06.034

  日期：2007.3

  A new hydrazone of gossypol with 3,6,9-trioxadecylhydrazine (GHTO) has been synthesised and its structure has been studied by H-1 NMR, C-13 NMR, FT-IR spectroscopy and PM5 semiempirical methods. The results have shown that the newly synthesised hydrazone exists in solution in the N-imine N-imine tautomeric form, stabilized by several intramolecular hydrogen bonds among which the (O7HN16)-N-center dot center dot center dot intramolecular hydrogen bond is the strongest. The structure of GHTO is visualized by the PM5 semiempirical calculations. (c) 2006 Elsevier B.V. All rights reserved.