5-(4-Methoxy-phenyl)-[1,2]dithiol-3-on | 831-30-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 5-(4-Methoxy-phenyl)-[1,2]dithiol-3-on
• 英文别名: 5-p-Methoxyphenyl-1,2-dithia-cyclopenten-on-(3)；5-(4-Methoxyphenyl)-3H-1,2-dithiol-3-one；5-(4-methoxyphenyl)dithiol-3-one
• CAS: 831-30-1
• 化学式: C₁₀H₈O₂S₂
• 分子量: 224.304
• InChiKey: WXNBNDCFQJBSCQ-UHFFFAOYSA-N

物化性质

• 熔点：
  114-117 °C
• 沸点：
  394.1±52.0 °C(Predicted)
• 密度：
  1.370±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  76.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-(4-Methoxy-phenyl)-[1,2]dithiol-3-on 在 吡啶 、 双氧水 、 sodium methylate 、 吡啶盐酸盐 、 三氯氧磷 作用下， 以 甲醇 、 乙醇 、 二氯甲烷 、 水 为溶剂， 反应 7.0h， 生成
  参考文献：
  名称：

  一种去甲基茴三硫衍生物及其制备方法和应 用

  摘要：

  本发明提供了一种去甲基茴三硫衍生物及其制备方法和应用。该去甲基茴三硫衍生物是式(I)所示化合物。其中，R1、R2分别或同时选自H、碱金属阳离子或有机胺阳离子；X选自O、S或S＝O。本发明化合物具有较好的水溶解度，且在防治口腔干燥综合征、脂肪肝、药物性肝病、酒精性肝病、急性酒精中毒、脑缺血、心脏缺血等疾病中具有优异的效果；本发明化合物可用于制备治疗前述疾病的药物，具有良好的应用前景。

  公开号：

  CN111087426B
• 作为产物：
  描述：

  对甲氧基肉桂酸乙酯 在 sulfur 作用下， 生成 5-(4-Methoxy-phenyl)-[1,2]dithiol-3-on
  参考文献：
  名称：

  Adaptive Diurnal Prediction of Ambient Dry-Bulb Temperature and Solar Radiation

  摘要：

  This paper presents a new adaptive weather-prediction model that can be used for on-line control of HVA C and thermal storage systems. The model can predict external dry-bulb temperature and solar radiation over the next 24 h. Because a building with a fabric thermal storage system has a slow response to thermal loads, a predictive controller is essential to operate the building and associated plant installation to respond effectively to external climatic conditions ahead of time. Three prediction methods a e investigated in the paper: a pure stochastic method, a combined deterministic-stochastic method, and an expanded method for short-term temperature forecast. It has been found that the combined deterministic-stochastic method is simpler and gives the smallest prediction errors. For the prediction of solar radiation, a deterministic model is proposed. The proposed prediction algorithms for temperature and radiation are simple and efficient to conduct on a supervisory PC to predict hourly temperature and radiation profiles over the next 24 h. Updating temperature forecasts using observations available with time is also investigated in this paper.

  DOI：

  10.1080/10789669.2002.10391297

文献信息

• Metabolism of Anethole Dithiolethione by Rat and Human Liver Microsomes: Formation of Various Products Deriving from Its<i>O</i>-Demethylation and<i>S</i>-Oxidation. Involvement of Cytochromes P450 and Flavin Monooxygenases in These Pathways
  作者：Martin Dulac、Amor Sassi、Citra Nagarathinan、Marie-Odile Christen、Patrick M. Dansette、Daniel Mansuy、Jean-Luc Boucher

  DOI：10.1124/dmd.118.082545

  日期：2018.10

  A study of the metabolism of anethole dithiolethione (ADT, 5-(p-methoxyphenyl)-3 H -1,2-dithiole-3-thione) by rat and human liver microsomes showed the formation of the corresponding S -oxide and the S -oxide of desmethyl-ADT (dmADT, 5-(p-hydroxyphenyl)-3 H -1,2-dithiole-3-thione), and of p-methoxy-acetophenone (pMA) and p-hydroxy-acetophenone (pHA), in addition to the previously described metabolites, dmADT, anethole dithiolone (ADO, 5-(p-methoxyphenyl)-3 H -1,2-dithiole-3-one) and its demethylated derivative dmADO [5-(p-hydroxyphenyl)-3 H -1,2-dithiole-3-one]. The microsomal metabolism of ADO under identical conditions led to dmADO and to pMA and pHA. The metabolites of ADT derive from two competing oxidative pathways: an O -demethylation catalyzed by cytochromes P450 and an S -oxidation mainly catalyzed by flavin-dependent monooxygenases (FMO) and, to a minor extent, by CYP enzymes. The most active human CYP enzymes for ADT demethylation appeared to be CYP1A1, 1A2, 1B1, 2C9, 2C19, and 2E1. ADT S -oxidation is catalyzed by FMO 1 and 3, and to a minor extent by CYP enzymes such as CYP3A4.

  对大鼠和人类肝微粒体中二硫代乙酰苯胺（ADT，5-(对甲氧基苯基)-3H-1,2-二硫代-3-硫酮）代谢的研究显示，除了先前已描述的代谢物dmADT（二甲基-ADT，5-(对羟基苯基)-3H-1,2-二硫代-3-硫酮）、二硫代乙酰苯酮（ADO，5-(对甲氧基苯基)-3H-1,2-二硫代-3-酮）及其去甲基化衍生物dmADO（5-(对羟基苯基)-3H-1,2-二硫代-3-酮）外，还形成了相应的S-氧化物及去甲基-ADT的S-氧化物（dmADT）、对甲氧基乙酰苯酮（pMA）和对羟基乙酰苯酮（pHA）。在相同条件下，ADO的微粒体代谢也导致了dmADO、pMA和pHA的生成。ADT的代谢物来自两个竞争性的氧化途径：一种由细胞色素P450催化的O-去甲基化，以及主要由黄素依赖单氧化酶（FMO）催化的S-氧化，CYP酶在其中也起到小部分作用。最活跃的人类CYP酶进行ADT去甲基化的包括CYP1A1、1A2、1B1、2C9、2C19和2E1。ADT的S-氧化由FMO 1和3催化，CYP酶如CYP3A4在其中的作用较小。
• [EN] DESMETHYLANETHOLE TRITHIONE DERIVATIVES FOR THE TREATMENT OF DISEASES LINKED TO MITOCHONDRIAL REACTIVE OXYGEN SPECIES (ROS) PRODUCTION<br/>[FR] DÉRIVÉS DESMÉTHYLANETHOLE TRITHIONE POUR LE TRAITEMENT DE MALADIES LIÉES À LA PRODUCTION DE FORMES RÉACTIVES DE L'OXYGÈNE (FRO) D'ORIGINE MITOCHONDRIALE
  申请人：OP2 DRUGS

  公开号：WO2018162581A1

  公开（公告）日：2018-09-13

  The present invention relates to desmethylanethole trithione ( AOX ) and derivatives thereof, especially derivatives of formula (I), for the prevention and treatment of diseases whose initiation and/or evolution relates to the production and effects of reactive oxygen species (ROS) of mitochondrial origin.

  本发明涉及去甲甲醚三硫醚（AOX）及其衍生物，特别是式（I）的衍生物，用于预防和治疗由线粒体产生和影响的活性氧物质（ROS）引起的疾病的启动和/或进展。
• Desmethylanethole trithione derivatives for the treatment of diseases linked to mitochondrial reactive oxygen species (ROS) production
  申请人：OP2 Drugs

  公开号：US11484529B2

  公开（公告）日：2022-11-01

  The present invention relates to desmethylanethole trithione (AOX) and derivatives thereof, especially derivatives of formula (I), for the prevention and treatment of diseases whose initiation and/or evolution relates to the production and effects of reactive oxygen species (ROS) of mitochondrial origin,

  本发明涉及去甲斑蝥素三硫酮（AOX）及其衍生物，特别是式（I）的衍生物，用于预防和治疗与线粒体活性氧（ROS）的产生和影响有关的疾病、
• Boettcher; Bauer, Justus Liebigs Annalen der Chemie, 1950, vol. 568, p. 227,237
  作者：Boettcher、Bauer

  DOI：——

  日期：——
• Lozac'h, Bulletin de la Societe Chimique de France, 1949, p. 840,844
  作者：Lozac'h

  DOI：——

  日期：——