5-chloro-3-deuterio-8-hydroxy-1-oxo-3-(trideuteriomethyl)-4H-isochromene-7-carboxylic acid | 1448049-48-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 5-chloro-3-deuterio-8-hydroxy-1-oxo-3-(trideuteriomethyl)-4H-isochromene-7-carboxylic acid
• CAS: 1448049-48-6
• 化学式: C₁₁H₉ClO₅
• 分子量: 260.611
• InChiKey: OSFWJKYWJMZKSM-VZOYEPQBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  83.8
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  5-chloro-3-deuterio-8-hydroxy-1-oxo-3-(trideuteriomethyl)-4H-isochromene-7-carboxylic acid 在 草酰氯 、 三乙胺 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 为溶剂， 反应 0.25h， 生成
  参考文献：
  名称：

  First Synthesis of a Stable Isotope of Ochratoxin A Metabolite for a Reliable Detoxification Monitoring

  摘要：

  Due to its toxicity and presence in numerous food products, Ochratoxin A (OTA) has drawn attention for decades. This article summarizes the first synthesis of a labeled analogue of Ochratoxin alpha (OT alpha), one of the main products generated by the metabolization of OTA by microorganisms. This synthesis also led to a new labeled analogue of OTA with the deuteration located on the dihydroisocoumarin moiety allowing thus both the accurate quantification of OTA and OT alpha and the establishing of a reliable detoxification rate.

  DOI：

  10.1021/ol401630t
• 作为产物：
  描述：

  diethyl 2-hydroxy-4-methylisophthalate 在 正丁基锂 、 磺酰氯 、 二异丙胺 、 lithium hydroxide 作用下， 以 四氢呋喃 、 乙醇 、 正己烷 、 二氯甲烷 、 水 为溶剂， 反应 20.59h， 生成 5-chloro-3-deuterio-8-hydroxy-1-oxo-3-(trideuteriomethyl)-4H-isochromene-7-carboxylic acid
  参考文献：
  名称：

  First Synthesis of a Stable Isotope of Ochratoxin A Metabolite for a Reliable Detoxification Monitoring

  摘要：

  Due to its toxicity and presence in numerous food products, Ochratoxin A (OTA) has drawn attention for decades. This article summarizes the first synthesis of a labeled analogue of Ochratoxin alpha (OT alpha), one of the main products generated by the metabolization of OTA by microorganisms. This synthesis also led to a new labeled analogue of OTA with the deuteration located on the dihydroisocoumarin moiety allowing thus both the accurate quantification of OTA and OT alpha and the establishing of a reliable detoxification rate.

  DOI：

  10.1021/ol401630t

文献信息

• First Synthesis of a Stable Isotope of Ochratoxin A Metabolite for a Reliable Detoxification Monitoring
  作者：Anaïs Bouisseau、Aurélie Roland、Florence Reillon、Rémi Schneider、Florine Cavelier

  DOI：10.1021/ol401630t

  日期：2013.8.2

  Due to its toxicity and presence in numerous food products, Ochratoxin A (OTA) has drawn attention for decades. This article summarizes the first synthesis of a labeled analogue of Ochratoxin alpha (OT alpha), one of the main products generated by the metabolization of OTA by microorganisms. This synthesis also led to a new labeled analogue of OTA with the deuteration located on the dihydroisocoumarin moiety allowing thus both the accurate quantification of OTA and OT alpha and the establishing of a reliable detoxification rate.