| 1416634-22-4

• 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
• CAS: 1416634-22-4
• 化学式: C₃₈H₄₆N₄O₄
• 分子量: 622.808
• InChiKey: HOTPXJUFRKIVQG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.09
• 重原子数：
  46.0
• 可旋转键数：
  5.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  78.11
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  (+/-)-harmacine 在 盐酸 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 1,2-二氯乙烷 、 乙腈 为溶剂， 反应 3.0h， 生成
  参考文献：
  名称：

  Diversity Oriented Synthesis of a Vinblastine-Templated Library of 7-Aryl-Octahydroazonino[5,4-b]indoles via a Three-Component Reaction

  摘要：

  A vinblastine-templated library of 7-aryl-octahydroazonino[5,4-b]indoles was prepared by a three-component reaction from indolizino[8,7-b]indoles, chloroformates, and activated arenes via a chloroformate mediated fragmentation of the indolizinoindole nucleus followed by insertion of an activated arene. In addition to N3-carbamoyl-7-aryl-octahydroazonino[5,4-b]indoles prepared in one step, a wide range of N3-substituted substrates were synthesized in one pot via the derivatization of a versatile N3-H-azonino[5,4-b]indole intermediate generated in situ by application of the same strategy. A subset of 308 compounds out of a virtual library of 3216, representing 13 different chemotypes, was prepared by high throughput solution-phase synthesis and subsequently purified by mass-triggered high performance liquid chromatography (HPLC). A total of 188 compounds with a minimum purity of 80% by UV214 nm and 85% by evaporative light scattering detection (ELSD) was isolated for primary screening.

  DOI：

  10.1021/co300122n