| 1364512-59-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1364512-59-3
• 化学式: C₁₁₄H₁₆₅N₂O₄₁S*Na
• 分子量: 2274.61
• InChiKey: NGUBRABYMMELTG-CLXOPKGWSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.21
• 重原子数：
  159.0
• 可旋转键数：
  15.0
• 环数：
  25.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  583.17
• 氢给体数：
  14.0
• 氢受体数：
  42.0

反应信息

• 作为产物：
  描述：

  sodium 3-(hydrazinecarbonyl)benzenesulfonate 、 brevisulcenal-F 在 吡啶 作用下， 反应 2.0h， 生成
  参考文献：
  名称：

  Brevisulcenal-F: A Polycyclic Ether Toxin Associated with Massive Fish-kills in New Zealand

  摘要：

  A novel marine toxin, brevisulcenal-F (KBT-F, from karenia brevisulcata toxin) was isolated from the dinoflagellate Karenia brevisulcata. A red tide of K. brevisulcata in Wellington Harbour, New Zealand, in 1998 was extremely toxic to fish and marine invertebrates and also caused respiratory distress in harbor bystanders. An extract of K brevisulcata showed potent mouse lethality and cytotoxicity, and laboratory cultures of K. brevisulcata produced a range of novel lipid-soluble toxins. A lipid soluble toxin, KBT-F, was isolated from bulk cultures by using various column chromatographies. Chemical investigations showed that KBT-F has the molecular formula C107H160O38 and a complex polycyclic ether nature. NMR and MS/MS analyses revealed the complete structure for KBT-F, which is characterized by a ladder-frame polyether scaffold, a 2-methylbut-2-enal terminus, and an unusual substituted dihydrofuran at the other terminus. The main section of the molecule has 17 contiguous 6- and 7-membered ether rings. The LD50 (mouse i.p.) for KBT-F was 0.032 mg/kg.

  DOI：

  10.1021/ja212116q