{2-[4-((E)-3-Amino-1,2-diphenyl-but-1-enyl)-phenoxy]-ethyl}-methyl-carbamic acid benzyl ester | 743458-12-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: {2-[4-((E)-3-Amino-1,2-diphenyl-but-1-enyl)-phenoxy]-ethyl}-methyl-carbamic acid benzyl ester
• CAS: 743458-12-0
• 化学式: C₃₃H₃₄N₂O₃
• 分子量: 506.645
• InChiKey: ASXBWYUNBGPOEW-MVJHLKBCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.64
• 重原子数：
  38.0
• 可旋转键数：
  10.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  64.79
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  {2-[4-((E)-3-Amino-1,2-diphenyl-but-1-enyl)-phenoxy]-ethyl}-methyl-carbamic acid benzyl ester 在 palladium dihydroxide 二异丙基铵盐四氮唑 、 氢气 、 三乙胺 作用下， 以 二甲基亚砜 、 乙酸乙酯 为溶剂， 75.0 ℃ 、344.74 kPa 条件下， 生成 Diisopropyl-phosphoramidous acid (2R,3S,5R)-2-[bis-(4-methoxy-phenyl)-phenyl-methoxymethyl]-5-(2-{(E)-1-methyl-3-[4-(2-methylamino-ethoxy)-phenyl]-2,3-diphenyl-allylamino}-6-oxo-1,6-dihydro-purin-9-yl)-tetrahydro-furan-3-yl ester 2-cyano-ethyl ester
  参考文献：
  名称：

  Synthesis of oligodeoxynucleotides containing a single diastereoisomer of α-(N2-2′-deoxyguanosinyl)-N-desmethyltamoxifen

  摘要：

  A phosphoramidite chemical synthesis of oligodeoxynucleotides containing a diastereoisomer of (E)-alpha-(N-2-deoxyguanosinyl)-N-desmethyltamoxifen, a major tamoxifen (TAM)-derived DNA adduct in animal and women treated with TAM, was described. The site-specifically modified oligodeoxynucleotide can be used for mutagenesis, DNA repair, and 3D structural studies and also as standard for quantitative analysis of TAM-DNA adducts in animal and human. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.05.030
• 作为产物：
  描述：

  N-去甲基(E)-alpha-羟基他莫昔芬 在 焦磷酸硫胺素 、 三乙胺 、 甲胺 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 生成 {2-[4-((E)-3-Amino-1,2-diphenyl-but-1-enyl)-phenoxy]-ethyl}-methyl-carbamic acid benzyl ester
  参考文献：
  名称：

  Synthesis of oligodeoxynucleotides containing a single diastereoisomer of α-(N2-2′-deoxyguanosinyl)-N-desmethyltamoxifen

  摘要：

  A phosphoramidite chemical synthesis of oligodeoxynucleotides containing a diastereoisomer of (E)-alpha-(N-2-deoxyguanosinyl)-N-desmethyltamoxifen, a major tamoxifen (TAM)-derived DNA adduct in animal and women treated with TAM, was described. The site-specifically modified oligodeoxynucleotide can be used for mutagenesis, DNA repair, and 3D structural studies and also as standard for quantitative analysis of TAM-DNA adducts in animal and human. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.05.030