3,4-dihydro-6,7-dimethoxy-3-methyl-5-(1-methylethyl)-1(2H)-naphthalenone | 77256-05-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 四氢化萘
• 英文名称: 3,4-dihydro-6,7-dimethoxy-3-methyl-5-(1-methylethyl)-1(2H)-naphthalenone
• 英文别名: 3,4-Dihydro-5-isopropyl-6,7-dimethoxy-3-methyl-1(2H)-naphthalenone；5-isopropyl-6,7-dimethoxy-3-methyl-1-tetralone；Yndimxqlecandb-uhfffaoysa-；6,7-dimethoxy-3-methyl-5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one
• CAS: 77256-05-4
• 化学式: C₁₆H₂₂O₃
• 分子量: 262.349
• InChiKey: YNDIMXQLECANDB-UHFFFAOYSA-N

物化性质

• 沸点：
  397.2±42.0 °C(predicted)
• 密度：
  1.045±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3,4-dihydro-6,7-dimethoxy-3-methyl-5-(1-methylethyl)-1(2H)-naphthalenone 在 氢氧化钾 、 sodium tetrahydroborate 、 邻四氯苯醌 、 硫酸 作用下， 以 乙二醇二甲醚 、 丙酮 为溶剂， 反应 6.0h， 生成 5,5'-diisopropyl-1,1',6,6',7,7'-hexamethoxy-3,3'-dimethyl-2,2'-binaphthalene
  参考文献：
  名称：

  Efficient synthesis of the gossypol binaphthyl backbone

  摘要：

  DOI：

  10.1021/jo00328a029
• 作为产物：
  描述：

  3-甲酰基-2-丁烯酸乙酯 在 palladium on activated charcoal 氢氧化钾 、 polyphosphoric ester 、 氢气 、 溴化乙啶 、 magnesium 作用下， 以 乙醇 、 二氯甲烷 、 溶剂黄146 为溶剂， 25.0~60.0 ℃ 、413.69 kPa 条件下， 反应 24.0h， 生成 3,4-dihydro-6,7-dimethoxy-3-methyl-5-(1-methylethyl)-1(2H)-naphthalenone
  参考文献：
  名称：

  Synthesis and Anti-HIV Activity of 1,1'-Dideoxygossypol and Related Compounds

  摘要：

  1,1'-Dideoxygossypol (DDG), 1,1'-dideoxygossylic acid (DDGA), 8-deoxyhemigossypol (DHG), and 8-deoxyhemigossylic acid (DHGA) were synthesized and tested for their ability to inhibit the replication of HIV in vitro. The EC(50) for DDGA was <1 mu M, and its threshold cytotoxicity was approximately 20 mu M. DDG was less effective than DDGA against HIV and showed considerable toxicity at 5 mu M. DHGA was ineffective against HN and had very low cytotoxicity. DHG showed some anti-HIV activity, but the threshold cytotoxicity was 5 mu M. The dissociation constants for the binding of the four compounds to human serum albumin were determined by fluorescence quenching titrations, and all four were found to have much lower affinities for albumin than the parent compound gossypol.

  DOI：

  10.1021/jm00013a018

表征谱图