2-(3,4-dihydroxy-α-hydroxybenzyl)-1,3-dithiane-d3 | 180028-23-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 2-(3,4-dihydroxy-α-hydroxybenzyl)-1,3-dithiane-d3
• CAS: 180028-23-3
• 化学式: C₁₁H₁₄O₃S₂
• 分子量: 261.339
• InChiKey: SOOFGNVAZCJWQQ-WQNTXASMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.33
• 重原子数：
  16.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  60.69
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2-(3,4-dihydroxy-α-hydroxybenzyl)-1,3-dithiane-d3 在 mercury dichloride 、 mercury(II) oxide 作用下， 以 乙腈 为溶剂， 反应 3.0h， 以64%的产率得到3,4-dihydroxyphenylglycolaldehyde-d3
  参考文献：
  名称：

  Synthesis and Use of Deuterated 3,4-Dihydroxyphenylglycolaldehyde as an Internal Standard for Determination of Dopegal in Brain Tissue by Gas Chromatography–Mass Spectrometry

  摘要：

  Trideuterated 3,4-dihydroxyphenylglycolaldehyde (DOPEGAL-d(3)) was synthesized from tetradeuterated catechol. After derivatization with N-methyl-N-trimethylsilyltrifluoroacetamide, the identity of DOPEGAL-d(3) was confirmed by comparison with unlabeled DOPEGAL by gas chromatography-mass spectrometry (GC-MS); they have the same pattern of mass fragmentation. The deuterated DOPEGAL was used as an internal standard for the determination of DOPEGAL in human locus ceruleus by GC-MS in the selected-ion-monitoring mode. (C) 1996 Academic Press, Inc.

  DOI：

  10.1006/bioo.1996.0015
• 作为产物：
  描述：

  3,4-二羟基苯甲醛-D3 在 4-甲基苯磺酸吡啶 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， 反应 12.5h， 生成 2-(3,4-dihydroxy-α-hydroxybenzyl)-1,3-dithiane-d3
  参考文献：
  名称：

  Synthesis and Use of Deuterated 3,4-Dihydroxyphenylglycolaldehyde as an Internal Standard for Determination of Dopegal in Brain Tissue by Gas Chromatography–Mass Spectrometry

  摘要：

  Trideuterated 3,4-dihydroxyphenylglycolaldehyde (DOPEGAL-d(3)) was synthesized from tetradeuterated catechol. After derivatization with N-methyl-N-trimethylsilyltrifluoroacetamide, the identity of DOPEGAL-d(3) was confirmed by comparison with unlabeled DOPEGAL by gas chromatography-mass spectrometry (GC-MS); they have the same pattern of mass fragmentation. The deuterated DOPEGAL was used as an internal standard for the determination of DOPEGAL in human locus ceruleus by GC-MS in the selected-ion-monitoring mode. (C) 1996 Academic Press, Inc.

  DOI：

  10.1006/bioo.1996.0015