(5S,11aR)-3,11a-di((S)-sec-butyl)-5-methoxy-4-(methoxy-d3)-1-oxo-9-(2,3,5,6-tetraacetoxy-4'-(methoxy-d3)-[1,1'-biphenyl]-4-yl)-5,11a-dihydrobenzo[e]pyrazino[1,2-b][1,4,2]dioxazin-5-ium-2(1H)-olate | 1430637-33-4

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: (5S,11aR)-3,11a-di((S)-sec-butyl)-5-methoxy-4-(methoxy-d3)-1-oxo-9-(2,3,5,6-tetraacetoxy-4'-(methoxy-d3)-[1,1'-biphenyl]-4-yl)-5,11a-dihydrobenzo[e]pyrazino[1,2-b][1,4,2]dioxazin-5-ium-2(1H)-olate
• CAS: 1430637-33-4
• 化学式: C₄₁H₄₆N₂O₁₅
• 分子量: 812.773
• InChiKey: PGNOSNDXCGDLQR-IMXOHWQBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.74
• 重原子数：
  58.0
• 可旋转键数：
  15.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  194.72
• 氢给体数：
  0.0
• 氢受体数：
  15.0

反应信息

• 作为产物：
  描述：

  氘代甲醇 、 sarcodonin ε 在 三甲基硅烷化重氮甲烷 作用下， 以 乙醚 为溶剂， 以1.2 mg的产率得到(5S,11aR)-3,11a-di((S)-sec-butyl)-5-methoxy-1-(methoxy-d3)-4-oxido-9-(2,3,5,6-tetraacetoxy-4'-(methoxy-d3)-[1,1'-biphenyl]-4-yl)-5,11a-dihydrobenzo[e]pyrazino[1,2-b][1,4,2]dioxazine-5-ium 2-oxide
  参考文献：
  名称：

  Establishment of Benzodioxazine Core Structure for Sarcodonin Class of Natural Products by X-ray Analysis

  摘要：

  Sarcodonin epsilon (2), isolated from Sarcodon scabrosus, was treated with trimethylsilyldiazomethane to yield a crystalline methylated derivative 6. The structure of 6 was determined by X-ray analysis, which confirmed the presence of an unprecedented N(1b)-OMe group, the configuration at N(1b) and the 1,3,4-substituted phenyl ring structure of 2. More importantly, the structures of 6 and 2 have answered the intriguing problem of solving the core structure of the sarcodonin class of natural products, establishing that sarcodonins have a benzodioxazine core structure, rather than the recently proposed benzodioxane aminal core structure.

  DOI：

  10.1021/ol400595k