Agel 489a | 129724-53-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: Agel 489a
• 英文别名: 5-[3-[3-[hydroxy-[3-[[2-(1H-indol-3-yl)acetyl]amino]propyl]amino]propylamino]propylamino]pentyl-trimethylazanium
• CAS: 129724-53-4
• 化学式: C₂₇H₄₉N₆O₂
• 分子量: 489.725
• InChiKey: KGFHCRVHLMTSOH-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  35
• 可旋转键数：
  20
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  92.4
• 氢给体数：
  5
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2,2,2-三氯乙基N-(5-氨基戊基)氨基甲酸酯 在 四(三苯基膦)钯 4-二甲氨基吡啶 、 potassium fluoride 、 N-羟基丁二酰亚胺 、 Celite 、 ammonium acetate 、 溶剂黄146 、 N,N'-二环己基碳二亚胺 、 三苯基膦 、 肼 、 锌 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 乙腈 为溶剂， 反应 96.25h， 生成 Agel 489a
  参考文献：
  名称：

  Novel quaternary ammonium salt-containing polyamines from the Agelenopsis aperta funnel-web spider

  摘要：

  Two novel hydroxylamine-containing acylpolyamines, Agel 489a and Agel 505a, each bearing a terminal quaternary ammonium salt, were isolated from the venom of Agelenopsis aperta, a funnel-web spider found throughout the western United States. Published structures for these compounds were not consistent with our spectral data. On the basis of fast-atom bombardment (FAB) mass spectrometry and H-1 and C-13 NMR spectra, novel structures for Agel 489a and 505a are proposed. These structural assignments are confirmed by the total synthesis of Agel 489a.

  DOI：

  10.1021/jo00032a039

文献信息

• Novel quaternary ammonium salt-containing polyamines from the Agelenopsis aperta funnel-web spider
  作者：V. John Jasys、Paul R. Kelbaugh、Deane M. Nason、Douglas Phillips、Kenneth J. Rosnack、Nicholas A. Saccomano、Justin G. Stroh、Robert A. Volkmann、James T. Forman

  DOI：10.1021/jo00032a039

  日期：1992.3

  Two novel hydroxylamine-containing acylpolyamines, Agel 489a and Agel 505a, each bearing a terminal quaternary ammonium salt, were isolated from the venom of Agelenopsis aperta, a funnel-web spider found throughout the western United States. Published structures for these compounds were not consistent with our spectral data. On the basis of fast-atom bombardment (FAB) mass spectrometry and H-1 and C-13 NMR spectra, novel structures for Agel 489a and 505a are proposed. These structural assignments are confirmed by the total synthesis of Agel 489a.