4-{(2R,13R)-2,13-Dihydroxy-13-[(2R,5R)-5-((R)-1-hydroxy-tridecyl)-tetrahydro-furan-2-yl]-tridecyl}-6-methyl-2-phenyl-2H-pyridazin-3-one | 185825-05-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-{(2R,13R)-2,13-Dihydroxy-13-[(2R,5R)-5-((R)-1-hydroxy-tridecyl)-tetrahydro-furan-2-yl]-tridecyl}-6-methyl-2-phenyl-2H-pyridazin-3-one
• 英文别名: 4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-6-methyl-2-phenylpyridazin-3-one
• CAS: 185825-05-2
• 化学式: C₄₁H₆₈N₂O₅
• 分子量: 669.001
• InChiKey: XBROXNSJWXCPIH-WKHSNOJSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11
• 重原子数：
  48
• 可旋转键数：
  27
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  103
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  (R)-(+)-α-甲氧基-α-(三氟甲基)苯乙酸 、 4-{(2R,13R)-2,13-Dihydroxy-13-[(2R,5R)-5-((R)-1-hydroxy-tridecyl)-tetrahydro-furan-2-yl]-tridecyl}-6-methyl-2-phenyl-2H-pyridazin-3-one 在 4-二甲氨基吡啶 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 6.0h， 生成 [(2R,13R)-1-(6-methyl-3-oxo-2-phenylpyridazin-4-yl)-13-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-13-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
  参考文献：
  名称：

  New Type of Mono-tetrahydrofuran Ring Acetogenins from Goniothalamus donnaiensis

  摘要：

  A new type of Annonaceous acetogenin was isolated from the roots of Goniothalamus donnaiensis. The structures of two epimeric pairs, donnaienin A (1) and 34-epi-donnaienin A (1'), and donnaienin B (2) and 34-epi-donnaienin B (2'), characterized by the presence of a gamma-(hydroxymethyl) gamma-lactone moiety, were elucidated by spectroscopic analysis and chemical derivatization. Four known mono-THF acetogenins-murisolin, isoannonacin, and a mixture of annonacin and goniothalamicin-were also isolated.

  DOI：

  10.1021/np9605448
• 作为产物：
  描述：

  苯肼 、 3-{(2R,13R)-2,13-Dihydroxy-13-[(2R,5R)-5-((R)-1-hydroxy-tridecyl)-tetrahydro-furan-2-yl]-tridecyl}-5-hydroxy-5-methyl-5H-furan-2-one 以 乙醇 为溶剂， 反应 2.0h， 生成 4-{(2R,13R)-2,13-Dihydroxy-13-[(2R,5R)-5-((R)-1-hydroxy-tridecyl)-tetrahydro-furan-2-yl]-tridecyl}-6-methyl-2-phenyl-2H-pyridazin-3-one
  参考文献：
  名称：

  New Type of Mono-tetrahydrofuran Ring Acetogenins from Goniothalamus donnaiensis

  摘要：

  A new type of Annonaceous acetogenin was isolated from the roots of Goniothalamus donnaiensis. The structures of two epimeric pairs, donnaienin A (1) and 34-epi-donnaienin A (1'), and donnaienin B (2) and 34-epi-donnaienin B (2'), characterized by the presence of a gamma-(hydroxymethyl) gamma-lactone moiety, were elucidated by spectroscopic analysis and chemical derivatization. Four known mono-THF acetogenins-murisolin, isoannonacin, and a mixture of annonacin and goniothalamicin-were also isolated.

  DOI：

  10.1021/np9605448