(4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-10-[(2R,3R,4S,5S,6S)-5-hydroxy-6-methoxycarbonyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid | 96552-97-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-10-[(2R,3R,4S,5S,6S)-5-hydroxy-6-methoxycarbonyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• CAS: 96552-97-5
• 化学式: C₄₉H₇₆O₁₉
• 分子量: 969.131
• InChiKey: BMKCXYLQIHKVJE-KLBOIULUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  68
• 可旋转键数：
  11
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  298
• 氢给体数：
  9
• 氢受体数：
  19

反应信息

• 作为反应物：
  描述：

  (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-10-[(2R,3R,4S,5S,6S)-5-hydroxy-6-methoxycarbonyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 在 硫酸 作用下， 以 甲醇 为溶剂， 反应 1.0h， 以50 mg的产率得到(4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-methoxycarbonyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
  参考文献：
  名称：

  Studies on the constituents of Momordica cochinchinensis Spreng. I. Isolation and characterization of the seed saponins, momordica saponins I and II.

  摘要：

  根据光谱和化学证据，阐明了葫芦科植物 Momordica cochinchinensis SPRENG.(根据光谱和化学证据，阐明了葫芦科植物 Momordica cochinchensis SPRENG 的种子皂苷 I 和 II 的结构为 3-O-β-D-吡喃半乳糖基 (1→2)-[α-L-rhamnopyranosyl (1→3)]-β-D-Glucuronopyranosido-28-O-β-D-吡喃木糖(1→3)-β-D-吡喃葡萄糖基(1→3)-[β-D-吡喃木糖(1→4)]-α-L-吡喃鼠李糖基(1→2)-β-D-吡喃岩藻糖苷的石膏苷元和紫苏酸、分别为 I 和 II。I 和 II 以羧酸形式存在于种仁中。

  DOI：

  10.1248/cpb.33.464