Acetic acid (6aR,12aS)-11-acetoxy-12a-hydroxy-9-methoxy-10-methyl-12-oxo-6,6a,12,12a-tetrahydro-chromeno[3,4-b]chromen-4-yl ester | 117176-21-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 异黄酮类化合物
• 英文名称: Acetic acid (6aR,12aS)-11-acetoxy-12a-hydroxy-9-methoxy-10-methyl-12-oxo-6,6a,12,12a-tetrahydro-chromeno[3,4-b]chromen-4-yl ester
• 英文别名: [(6aR,12aS)-11-acetyloxy-12a-hydroxy-9-methoxy-10-methyl-12-oxo-6,6a-dihydrochromeno[3,4-b]chromen-4-yl] acetate
• CAS: 117176-21-3
• 化学式: C₂₂H₂₀O₉
• 分子量: 428.395
• InChiKey: WNNWJFXEWVDYST-VGSWGCGISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  31
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  118
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  Acetic acid (6aR,12aS)-11-acetoxy-12a-hydroxy-9-methoxy-10-methyl-12-oxo-6,6a,12,12a-tetrahydro-chromeno[3,4-b]chromen-4-yl ester 、 alkaline earth salt of/the/ methylsulfuric acid 生成 Acetic acid (6aS,12aR)-4,11-diacetoxy-9-methoxy-10-methyl-12-oxo-6,6a-dihydro-12H-chromeno[3,4-b]chromen-12a-yl ester
  参考文献：
  名称：

  Structure and NMR spectra of boeravinone C, a new rotenoid analogue from Boerhaavia diffusa LINN.

  摘要：

  A new rotenoid analogue, boeravinone C, has been isolated from the root of (Boerhaavia)___- (diffusa)___- Linn (Nyctaginaceae) and its structure has been determined by means of 2-D NMR. The 1H-NMR of boeravinone C showed unusual splitting patterns due to ABC spin systems. These splitting patterns were analyzed by simulation.

  DOI：

  10.1248/cpb.36.2289
• 作为产物：
  描述：

  boeravinone C 生成 Acetic acid (6aR,12aS)-11-acetoxy-12a-hydroxy-9-methoxy-10-methyl-12-oxo-6,6a,12,12a-tetrahydro-chromeno[3,4-b]chromen-4-yl ester
  参考文献：
  名称：

  KADOTA, SHIGETOSHI;LAMI, NZUNZU;TESUKA, YASUHIRO;KIKUCHI, TOHRU, CHEM. AND PHARM. BULL., 36,(1988) N 6, C. 2289-2292

  摘要：

  DOI：