methyl (1S,4aS,5S,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

• 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: methyl (1S,4aS,5S,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• 化学式: C₃₇H₄₈O₂₃S₂
• 分子量: 924.906
• InChiKey: YFSAIZBRNNXWIY-NRQFIQTLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -4
• 重原子数：
  62
• 可旋转键数：
  19
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  393
• 氢给体数：
  9
• 氢受体数：
  25

反应信息

• 作为反应物：
  描述：

  乙酸酐 、 methyl (1S,4aS,5S,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 在 吡啶 作用下， 以6.25 mg的产率得到
  参考文献：
  名称：

  Iridoid glucosides from roots of Vietnamese Paederia scandens

  摘要：

  Four iridoid glucosides, three of which are dimeric were isolated from the methanol extract of roots of Vietnamese Paederia scandens (Lour) Merrill together with the five known glucosides, paederoside, asperuloside, paederosidic acid, asperulosidic acid and geniposide. Seven sulfur-containing iridoid glucosides were also isolated. The structures of the iridoid glucosides were determined by a combination of high-resolution NMR, MS, IR and UV spectra, and chemical reaction such as acetylation. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0031-9422(02)00096-1