(8R,9S,10R,13S,14S,17S)-10,13-二甲基-3-氧代-17-磺基氧基-1,2,6,7,8,9,11,12,14,15,16,17-十二氢环戊烯并[a]菲 | 651-45-6

• 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
• 中文名称: (8R,9S,10R,13S,14S,17S)-10,13-二甲基-3-氧代-17-磺基氧基-1,2,6,7,8,9,11,12,14,15,16,17-十二氢环戊烯并[a]菲
• 英文名称: testosterone sulfate
• 英文别名: 4-androsten-17β-ol-3-one 17-sulfate；[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
• CAS: 651-45-6
• 化学式: C₁₉H₂₈O₅S
• 分子量: 368.494
• InChiKey: WAQBISPOEAOCOG-DYKIIFRCSA-N

物化性质

• 密度：
  1.30±0.1 g/cm3(Predicted)
• 物理描述：
  Solid
• 熔点：
  155-156°C

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  25
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.84
• 拓扑面积：
  89
• 氢给体数：
  1
• 氢受体数：
  5

ADMET

代谢

硫酸睾酮是睾酮的已知人类代谢物。

Testosterone sulfate is a known human metabolite of testosterone.

来源:NORMAN Suspect List Exchange

反应信息

• 作为产物：
  描述：

  睾酮 在 吡啶 、 三氧化硫 作用下， 生成 (8R,9S,10R,13S,14S,17S)-10,13-二甲基-3-氧代-17-磺基氧基-1,2,6,7,8,9,11,12,14,15,16,17-十二氢环戊烯并[a]菲
  参考文献：
  名称：

  甲醇/三氟化硼和二甲亚砜溶剂分解部分硫酸钾

  摘要：

  摘要 在这项工作中，研究了BF 3 催化一些甾基硫酸钾的甲醇分解及其被二甲基亚砜的溶剂裂解。MeOH/BF 3 以比二甲基亚砜/水更快的速度溶解盐，而后一种试剂似乎更温和。与 MeOH/BF 3 不同，它不会影响 Δ 4 -Cholesten-3-α-ol 的脱水。

  DOI：

  10.1016/0039-128x(67)90055-4

文献信息

• Solvolysis of some potassium stehyl sulfates by methanol/boron trifluoride and dimethyl sulfoxide
  作者：S BAYYUK、A JURAYDINI

  DOI：10.1016/0039-128x(67)90055-4

  日期：1967.9

  Abstract In this work the BF 3 -catalyzed methanolysis of some potassium steryl sulfates and their solvolytic cleavage by dimethyl sulfoxide were investigated. Whereas the salts were solvolyzed by MeOH/BF 3 at a faster rate than by dimethyl sulfoxide/water, the latter reagent seems to be milder. Unlike MeOH/BF 3 , it does not effect dehydration of Δ 4 -Cholesten-3-α-ol.

  摘要 在这项工作中，研究了BF 3 催化一些甾基硫酸钾的甲醇分解及其被二甲基亚砜的溶剂裂解。MeOH/BF 3 以比二甲基亚砜/水更快的速度溶解盐，而后一种试剂似乎更温和。与 MeOH/BF 3 不同，它不会影响 Δ 4 -Cholesten-3-α-ol 的脱水。
• COMPOSITIONS AND METHODS FOR TREATMENT OF VIRAL DISEASES
  申请人：Johansen Lisa M.

  公开号：US20100009970A1

  公开（公告）日：2010-01-14

  The present invention features compositions, methods, and kits useful in the treatment of viral diseases. In certain embodiments, the viral disease is caused by a single stranded RNA virus, a flaviviridae virus, or a hepatic virus. In particular embodiments, the viral disease is viral hepatitis (e.g., hepatitis A, hepatitis B, hepatitis C, hepatitis D, hepatitis E) and the agent or combination of agents includes sertraline, a sertraline analog, UK-416244, or a UK-416244 analog. Also featured are screening methods for identification of novel compounds that may be used to treat a viral disease.

  本发明涉及用于治疗病毒性疾病的组合物、方法和试剂盒。在某些实施方式中，病毒性疾病是由单链RNA病毒、黄病毒科病毒或肝病毒引起的。在特定实施方式中，病毒性疾病是病毒性肝炎（例如甲型肝炎、乙型肝炎、丙型肝炎、丁型肝炎、戊型肝炎），药剂或药剂组合包括舍曲林、舍曲林类似物、UK-416244或UK-416244类似物。还包括用于鉴定可用于治疗病毒性疾病的新化合物的筛选方法。
• Post-translational regulation of catalytic activities of cytochrome P450 46A1 and uses thereof
  申请人：Pikuleva Irina A.

  公开号：US20100075991A1

  公开（公告）日：2010-03-25

  Provided herein are methods and compounds for post-translational regulation of cytochrome P450 46A1 (CYP46A1) enzyme activity in the brain and retina. Also, a method for identifying a potential regulator of a CYP46A1 enzyme using crystal structures of the enzyme and a subsequent method for screening for a regulatory activity in the presence of CYP46A1 enzyme are provided. In addition, the regulator compounds that either inhibit or stimulate cholesterol hydroxylation by the CYP46A1 enzyme are provided. Further provided is a method of treating a pathoneurological condition associated with increased cholesterol levels in the brain and retina using the stimulatory compounds.

  本文提供了一种在大脑和视网膜中进行细胞色素P450 46A1（CYP46A1）酶活性的翻译后调节的方法和化合物。此外，本文还提供了一种使用该酶的晶体结构来识别潜在的CYP46A1酶调节剂的方法，以及在存在CYP46A1酶的情况下筛选调节活性的后续方法。此外，还提供了抑制或刺激CYP46A1酶胆固醇羟化的调节剂化合物。最后，提供了使用刺激性化合物治疗与大脑和视网膜中胆固醇水平增高相关的病理神经病症的方法。
• Post-Translational Regulation of Catalytic Activities of Cytochrome P450 46A1 and Uses Thereof
  申请人：The Board of Regents of the University of Texas S

  公开号：US20140073652A1

  公开（公告）日：2014-03-13

  Provided herein are methods and compounds for post-translational regulation of cytochrome P450 46A1 (CYP46A1) enzyme activity in the brain and retina. Also, a method for identifying a potential regulator of a CYP46A1 enzyme using crystal structures of the enzyme and a subsequent method for screening for a regulatory activity in the presence of CYP46A1 enzyme are provided. In addition, the regulator compounds that either inhibit or stimulate cholesterol hydroxylation by the CYP46A1 enzyme are provided. Further provided is a method of treating a pathoneurological condition associated with increased cholesterol levels in the brain and retina using the stimulatory compounds.

  本文提供了一种用于调节脑和视网膜中细胞色素P450 46A1（CYP46A1）酶活性的翻译后调节方法和化合物。此外，还提供了一种使用酶的晶体结构识别潜在的CYP46A1酶调节剂的方法，以及在CYP46A1酶存在的情况下筛选调节活性的后续方法。此外，还提供了抑制或刺激CYP46A1酶胆固醇羟化的调节剂化合物。此外，还提供了使用促进剂化合物治疗与脑和视网膜中胆固醇水平升高相关的病理神经病变的方法。
• Preparation of biological samples for compound-specific carbon isotope analysis
  申请人：Imperial Innovations Limited

  公开号：EP2157434A1

  公开（公告）日：2010-02-24

  The present invention provides a method of measuring the relative ratios of 13C to 12C in an organic compound, e.g. a steroid or a conjugated steroid such as the sulphate conjugate of testosterone, using compound-specific carbon isotope analysis. The method comprises: subjecting a sample of the compound to hydropyrolysis in the presence of a transition metal catalyst, preferably platinum but also including palladium, rhodium and iridium, under a hydrogen atmosphere at a temperature below 350°C, subjecting the hydrocarbon product released via hydropyrolysis to gas chromatography to provide a purified sample of the hydropyrolysed product, combusting the hydropyrolysed product to form carbon dioxide and submitting the resulting carbon dioxide to mass spectrometry to obtain the relative ratios of 13C to 12C in the carbon dioxide. The method deconjugates the compound from both sulfate or glucuronide moieties when the compound is derived from urine samples and avoids the need to derivatise the compound prior to the gas chromatography step.

  本发明提供了一种利用化合物特异性碳同位素分析法测量有机化合物（例如类固醇或共轭类固醇，如睾酮的硫酸盐共轭物）中 13C 与 12C 相对比率的方法。该方法包括 在 350°C 以下的氢气环境中，在过渡金属催化剂（最好是铂，也包括钯、铑和铱）的存在下，使化合物样品进行加氢分解、 将通过加氢水解释放出的碳氢化合物产物进行气相色谱分析，以提供加氢水解产物的纯化样品、 燃烧氢丙解产物生成二氧化碳，并将生成的二氧化碳进行质谱分析，以获得二氧化碳中 13C 与 12C 的相对比率。 当化合物来自尿液样本时，该方法可将化合物与硫酸根或葡萄糖醛酸基解离，从而避免了在气相色谱步骤之前对化合物进行衍生化处理的需要。