<2,4,6,15,16,17α-2H6>-6-dehydroestradiol | 84965-70-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: <2,4,6,15,16,17α-2H6>-6-dehydroestradiol
• 英文别名: <2,4,6,15,16,17α-²H₆>-6-dehydroestradiol
• CAS: 84965-70-8
• 化学式: C₁₈H₂₂O₂
• 分子量: 276.324
• InChiKey: VVLCELUSWGWMSW-UJIWGHQYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.69
• 重原子数：
  20.0
• 可旋转键数：
  0.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  40.46
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  <2,4,6,15,16,17α-2H6>-6-dehydroestradiol 在 palladium on activated charcoal jones reagent 、 potassium nitrososulfonate 、 氘 作用下， 以 乙酸乙酯 为溶剂， 反应 2.0h， 生成 <4,6,6,7,15,16-2H6>-2-hydroxyestrone
  参考文献：
  名称：

  Synthesis of [2H8]estradiol, [2H7]estrone, [2H6]2-hydroxyestrone and [2H6]4-hydroxyestrone as internal standards for selected ion monitoring

  摘要：

  The synthesis of [2H8] estradiol, [2H7] estrone, [2H6] 2-hydroxyestrone and [2H6] 4-hydroxyestrone from estrone (as a source) is described. The high isotopical purity renders the labelled compounds as suitable carriers and internal standards for quantitative gas chromatography - mass spectrometry. The content of protonium-form (i.e. natural) estrogens in the labelled derivatives ranged from 0.12% to 2.58%. The performance of these compounds in quantitative assays using selected ion monitoring has been established; and this allows the determination of estrogens from biological material in the lower picogram range.

  DOI：

  10.1016/0039-128x(82)90137-4
• 作为产物：
  描述：

  3-hydroxyestra-1,3,5(10),15-tetraen-17-one 在 chromium(VI) oxide 、 氢氧化钾 、 diclazuril 、 硼氘化钠 、 (羧甲基)三甲基氯化铵甲酯 作用下， 以 吡啶 、 甲醇 、 氘代甲醇-d 、 重水 为溶剂， 反应 62.0h， 生成 <2,4,6,15,16,17α-2H6>-6-dehydroestradiol
  参考文献：
  名称：

  Synthesis of [2H8]estradiol, [2H7]estrone, [2H6]2-hydroxyestrone and [2H6]4-hydroxyestrone as internal standards for selected ion monitoring

  摘要：

  The synthesis of [2H8] estradiol, [2H7] estrone, [2H6] 2-hydroxyestrone and [2H6] 4-hydroxyestrone from estrone (as a source) is described. The high isotopical purity renders the labelled compounds as suitable carriers and internal standards for quantitative gas chromatography - mass spectrometry. The content of protonium-form (i.e. natural) estrogens in the labelled derivatives ranged from 0.12% to 2.58%. The performance of these compounds in quantitative assays using selected ion monitoring has been established; and this allows the determination of estrogens from biological material in the lower picogram range.

  DOI：

  10.1016/0039-128x(82)90137-4