(2E,4E,6E)-7-{(1R,4aS,6S,7R,8R,8aR)-7-Acetoxy-2-[3-acetoxy-2-oxo-prop-(E)-ylidene]-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydro-naphthalen-1-yl}-4,6-dimethyl-hepta-2,4,6-trienoic acid methyl ester | 242135-95-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (2E,4E,6E)-7-{(1R,4aS,6S,7R,8R,8aR)-7-Acetoxy-2-[3-acetoxy-2-oxo-prop-(E)-ylidene]-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydro-naphthalen-1-yl}-4,6-dimethyl-hepta-2,4,6-trienoic acid methyl ester
• 英文别名: methyl (2E,4E,6E)-7-[(1R,2E,4aS,6S,7R,8R,8aR)-7-acetyloxy-2-(3-acetyloxy-2-oxopropylidene)-3,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoate
• CAS: 242135-95-1
• 化学式: C₃₀H₄₀O₇
• 分子量: 512.643
• InChiKey: GZILQRDBJJIAJX-PKTOAISDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  37
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  96
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  (2E,4E,6E)-7-{(1R,4aS,6S,7R,8R,8aR)-7-Acetoxy-2-[3-acetoxy-2-oxo-prop-(E)-ylidene]-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydro-naphthalen-1-yl}-4,6-dimethyl-hepta-2,4,6-trienoic acid methyl ester 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 反应 0.17h， 生成 (2E,4E,6E)-7-{(1R,4aS,6S,7R,8R,8aR)-7-Acetoxy-2-[3-acetoxy-2-hydroxy-prop-(E)-ylidene]-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydro-naphthalen-1-yl}-4,6-dimethyl-hepta-2,4,6-trienoic acid methyl ester
  参考文献：
  名称：

  Isolation of Two Highly Methylated Polyketide Derivatives from a Yew-Associated Penicillium Species

  摘要：

  Two selective antifungal agents were produced by a Penicillium sp. isolated from the inner bark of the Pacific yew tree, Taxus brevifolia. The structures of these highly methylated polyketide derivatives were deduced by detailed analysis of both 1D and 2D NMR and difference NOE spectra. Both compounds were active against the plant pathogen, Sclerotinia sclerotiorum in the standard disk assay.

  DOI：

  10.1021/np980510v
• 作为产物：
  描述：

  (2E,4E,6E)-7-{(1R,4aS,6S,7R,8R,8aR)-7-Hydroxy-2-[3-hydroxy-2-oxo-prop-(E)-ylidene]-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydro-naphthalen-1-yl}-4,6-dimethyl-hepta-2,4,6-trienoic acid 在 吡啶 作用下， 以 乙醚 为溶剂， 反应 24.05h， 生成 (2E,4E,6E)-7-{(1R,4aS,6S,7R,8R,8aR)-7-Acetoxy-2-[3-acetoxy-2-oxo-prop-(E)-ylidene]-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydro-naphthalen-1-yl}-4,6-dimethyl-hepta-2,4,6-trienoic acid methyl ester
  参考文献：
  名称：

  Isolation of Two Highly Methylated Polyketide Derivatives from a Yew-Associated Penicillium Species

  摘要：

  Two selective antifungal agents were produced by a Penicillium sp. isolated from the inner bark of the Pacific yew tree, Taxus brevifolia. The structures of these highly methylated polyketide derivatives were deduced by detailed analysis of both 1D and 2D NMR and difference NOE spectra. Both compounds were active against the plant pathogen, Sclerotinia sclerotiorum in the standard disk assay.

  DOI：

  10.1021/np980510v