methyl 1-butyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylate

• 分子结构分类: 有机化合物 - 生物碱及其衍生物 - 哈马拉生物碱
• 英文名称: methyl 1-butyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylate
• 英文别名: methyl 1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
• 化学式: C₁₇H₂₂N₂O₂
• 分子量: 286.374
• InChiKey: GPBNJTMIVFODFK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  54.1
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  methyl 1-butyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylate 生成 (1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl)methanol
  参考文献：
  名称：

  INDZIMA, IKUO;SAJGA, YUTAKA;MIYAGIDZIMA, TOSIITI;MATSUOKA, YUDZO;MATSUMOT+

  摘要：

  DOI：
• 作为产物：
  描述：

  正戊醛 、 甲基色氨酸 以 乙腈 为溶剂， 生成 methyl 1-butyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylate
  参考文献：
  名称：

  Simple and efficient method for aromatization of tetrahydro-β-carbolines by using K2S2O8 as a catalyst and its antimicrobial activity comparison with molecular docking studies

  摘要：

  A novel and efficient aromatization of tetrahydro-beta-carbolines under mild conditions using K2S2O8 as a catalyst was developed. The method is applicable for all kinds of C-1 substituted systems. All synthesized compounds were screened for their in vitro antibacterial activity against Staphylococus aureus, Bacillus subtilis, Escherichia coli, and Klebsiella pneumonia, as well as fungi, such as Aspergillus flavus and Fusarium oxysporum. Compounds 4b, 4g, 4i, and 4k demonstrated excellent in vitro antibacterial and antifungal activities than the standard drugs. The docking studies were carried out for most active compounds 4b, 4g, 4i, and 4k.

  DOI：

  10.1134/s1070363217110287