5-[(6S,7S,8R)-8-(3,4-Dimethoxy-phenyl)-3-methoxy-6,7-bis-methoxymethyl-5,6,7,8-tetrahydro-naphthalen-1-yloxy]-1-phenyl-1H-tetrazole | 610310-56-0

• 分子结构分类: 有机化合物 - 木脂素、新木脂素和相关化合物 - 芳基四氢萘木脂素
• 英文名称: 5-[(6S,7S,8R)-8-(3,4-Dimethoxy-phenyl)-3-methoxy-6,7-bis-methoxymethyl-5,6,7,8-tetrahydro-naphthalen-1-yloxy]-1-phenyl-1H-tetrazole
• 英文别名: 5-[[(6S,7S,8R)-8-(3,4-dimethoxyphenyl)-3-methoxy-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-1-phenyltetrazole
• CAS: 610310-56-0
• 化学式: C₃₀H₃₄N₄O₆
• 分子量: 546.623
• InChiKey: TTWWDHRFQFACNY-WKJFVQFFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  40
• 可旋转键数：
  11
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  99
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  5-[(6S,7S,8R)-8-(3,4-Dimethoxy-phenyl)-3-methoxy-6,7-bis-methoxymethyl-5,6,7,8-tetrahydro-naphthalen-1-yloxy]-1-phenyl-1H-tetrazole 在 palladium on activated charcoal 氢气 、 溶剂黄146 作用下， 反应 96.0h， 以48%的产率得到4-demethoxyphyltetralin
  参考文献：
  名称：

  Lignans from Phyllanthus urinaria

  摘要：

  Chemical investigation on the aerial and the root parts of Phyllanthus urinaria L. culminated in the isolation of four lignans, namely 5-demethoxyniranthin, urinatetralin, dextrobursehernin, urinaligran, together with nine known lignans. Their structures, including the absolute stereochemistry, were elucidated by spectral analysis (NMR and CD) and chemical correlation. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0031-9422(03)00371-6
• 作为产物：
  描述：

  (7S,8S,9R)-9-(3,4-二甲氧基苯基)-6,7,8,9-四氢-4-甲氧基-7,8-双(甲氧基甲基)萘并[1,2-D]-1,3-二恶茂 在 氨 、 sodium 、 potassium carbonate 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 生成 5-[(6S,7S,8R)-8-(3,4-Dimethoxy-phenyl)-3-methoxy-6,7-bis-methoxymethyl-5,6,7,8-tetrahydro-naphthalen-1-yloxy]-1-phenyl-1H-tetrazole
  参考文献：
  名称：

  Lignans from Phyllanthus urinaria

  摘要：

  Chemical investigation on the aerial and the root parts of Phyllanthus urinaria L. culminated in the isolation of four lignans, namely 5-demethoxyniranthin, urinatetralin, dextrobursehernin, urinaligran, together with nine known lignans. Their structures, including the absolute stereochemistry, were elucidated by spectral analysis (NMR and CD) and chemical correlation. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0031-9422(03)00371-6