[(8R,9S,13S,14S,17S)-13-甲基-3-磺基氧基-6,7,8,9,11,12,14,15,16,17-十氢环戊烯并[a]菲-17-基]氢硫酸盐 | 3233-70-3

• 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,13S,14S,17S)-13-甲基-3-磺基氧基-6,7,8,9,11,12,14,15,16,17-十氢环戊烯并[a]菲-17-基]氢硫酸盐
• 中文别名: 乙醇,2-[(5-氯-2-甲氧苯基)(2,2-二氟乙基)氨基]-
• 英文名称: 1,3,5(10)-estratrien-3,17β-diol-di-SO4
• 英文别名: estradiol-3,17β-diol 3,17-disulfate；17β-estradiol 3,17-disulfate；17β-estradiol-3,17-disulfate；17β-estradiol disulfate；beta-estradiol-3,17-disulfate；estradiol disulfate；17-Beta-Estradiol-3,17-beta-sulfate；[(8R,9S,13S,14S,17S)-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
• CAS: 3233-70-3
• 化学式: C₁₈H₂₄O₈S₂
• 分子量: 432.516
• InChiKey: VPLAJGAMHNQZIY-ZBRFXRBCSA-N

物化性质

• 密度：
  1.55±0.1 g/cm3(Predicted)
• 物理描述：
  Solid

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  144
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  [(8R,9S,13S,14S,17S)-13-甲基-3-磺基氧基-6,7,8,9,11,12,14,15,16,17-十氢环戊烯并[a]菲-17-基]氢硫酸盐 在 氨 、 sodium 作用下， 以88.5%的产率得到雌二醇
  参考文献：
  名称：

  A comparison of three methods of hydrolysis for estrogen conjugates

  摘要：

  The efficiencies for estrogen conjugate hydrolysis were compared between enzyme hydrolysis, acid solvolysis and a new method, ammonolysis. Samples included: 1) crystalline 1,3,5(10)-estratriene-3, 17 beta-diol disulfate (estradiol 3,17-disulfate), 2) squirrel monkey urine collected following an intravenous injection of [2,4,6,7-H] 1,3,5(10)-estratriene-3,17 beta-diol (estradiol) and 3) a pool of human pregnancy urine. Ammonolysis demonstrated a significant increase over the other techniques in "free" estrogen yields, specifically, from estradiol 3,17-disulfate.

  DOI：

  10.1016/0039-128x(84)90023-0
• 作为产物：
  描述：

  雌二醇 在 三氧化硫吡啶 作用下， 以 吡啶 为溶剂， 生成 [(8R,9S,13S,14S,17S)-13-甲基-3-磺基氧基-6,7,8,9,11,12,14,15,16,17-十氢环戊烯并[a]菲-17-基]氢硫酸盐
  参考文献：
  名称：

  Fex; Lundvall; Olsson, Acta Chemica Scandinavica (1947), 1968, vol. 22, # 1, p. 254 - 264

  摘要：

  DOI：

文献信息

• Modulators of Cystic Fibrosis Transmembrane Conductance Regulator
  申请人：VERTEX PHARMACEUTICALS INCORPORATED

  公开号：US20160095858A1

  公开（公告）日：2016-04-07

  The present invention features a compound of formula I: or a pharmaceutically acceptable salt thereof, where R 1 , R 2 , R 3 , W, X, Y, Z, n, o, p, and q are defined herein, for the treatment of CFTR mediated diseases, such as cystic fibrosis. The present invention also features pharmaceutical compositions, method of treating, and kits thereof.

  本发明涉及一种具有以下化学式I的化合物： 或其药用可接受的盐，其中R 1 ，R 2 ，R 3 ，W，X，Y，Z，n，o，p和q在此处定义，用于治疗CFTR介导的疾病，如囊性纤维化。本发明还涉及药物组合物、治疗方法和相关工具包。
• SUBSTITUTED PYRIDINYL-PYRIMIDINES AND THEIR USE AS MEDICAMENTS
  申请人：Dahmann Georg

  公开号：US20130023502A1

  公开（公告）日：2013-01-24

  The invention relates to new substituted pyridinyl-pyrimidines of formula 1 wherein ring A is a five-membered saturated or unsaturated carbocyclic ring which optionally comprises one, two or three heteroatoms each independently from each other selected from the group N, S and O, wherein R 1 , R 2 , R 4 , R 3 , R 5 and R 6 are defined as in claim 1 and wherein ring A is further optionally substituted by one or two further substituents and the pharmaceutically acceptable salts, diastereomers, enantiomers, racemates, hydrates and solvates of the aforementioned compounds.

  该发明涉及公式1中的新取代吡啶基嘧啶化合物， 其中环A是一个含有五个成员的饱和或不饱和碳环，该环可选地包含一个、两个或三个异原子，每个异原子独立地选自N、S和O组成， 其中R1、R2、R4、R3、R5和R6如权利要求书中所定义，并且环A进一步可选地被一个或两个进一步取代基取代，以及上述化合物的药用盐、二对映体、对映体、消旋体、水合物和溶剂化合物。
• HETEROCYCLIC COMPOUNDS, MEDICAMENTS CONTAINING SAID COMPOUNDS, USE THEREOF AND PROCESSES FOR THE PREPARATION THEREOF
  申请人：HECKEL Armin

  公开号：US20130157981A1

  公开（公告）日：2013-06-20

  The present invention relates to compounds of general formula (I) and the tautomers and the salts thereof, particularly the pharmaceutically acceptable salts thereof with inorganic or organic acids and bases, which have valuable pharmacological properties, particularly an inhibitory effect on epithelial sodium channels, the use thereof for the treatment of diseases, particularly diseases of the lungs and airways.

  本发明涉及一般式（I）的化合物，以及其互变异构体和盐，特别是其与无机或有机酸和碱形成的药用可接受盐，具有有价值的药理特性，特别是对上皮钠通道具有抑制作用，以及其用于治疗疾病，特别是肺部和气道疾病的用途。
• [EN] HETEROCYCLIC COMPOUNDS, MEDICAMENTS CONTAINING SAID COMPOUNDS, USE THEREOF AND PROCESSES FOR THE PREPARATION THEREOF<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES, MÉDICAMENTS CONTENANT LESDITS COMPOSÉS, UTILISATION DE CEUX-CI ET PROCÉDÉS POUR LA PRÉPARATION DE CEUX-CI
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2013092674A1

  公开（公告）日：2013-06-27

  The present invention relates to compounds of general formula (I) and the tautomers and the salts thereof, particularly the pharmaceutically acceptable salts thereof with inorganic or organic acids and bases, which have valuable pharmacological properties, particularly an inhibitory effect on epithelial sodium channels, the use thereof for the treatment of diseases, particularly diseases of the lungs and airways.

  本发明涉及一般式(I)的化合物，以及其互变异构体和盐，特别是其与无机或有机酸和碱形成的药用盐，具有有价值的药理特性，特别是对上皮钠通道具有抑制作用，其用于治疗疾病，特别是肺部和气道疾病。
• [EN] SUBSTITUTED PYRIDINYL-PYRIMIDINES AND THEIR USE AS MEDICAMENTS<br/>[FR] PYRIDINYL-PYRIMIDINES SUBSTITUÉES ET LEUR UTILISATION EN TANT QUE MÉDICAMENTS
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2012101013A1

  公开（公告）日：2012-08-02

  The invention relates to new substituted pyridinyl-pyrimidines of formula 1 wherein ring A is a five-membered saturated or unsaturated carbocyclic ring which optionally comprises one, two or three heteroatoms each independently from each other selected from the group N, S and O, wherein R1, R2, R4, R3, R5 and R6 are defined as in claim 1 and wherein ring A is further optionally substituted by one or two further substituents and the pharmaceutically acceptable salts, diastereomers, enantiomers, racemates, hydrates and solvates of the aforementioned compounds.

  该发明涉及公式1中的新取代吡啶基嘧啶，其中环A是一个五元饱和或不饱和碳环，可选地包含一个、两个或三个异原子，每个异原子独立地选自N、S和O组，其中R1、R2、R4、R3、R5和R6如权利要求1中所定义，环A进一步可选地被一个或两个进一步取代基取代，以及上述化合物的药学上可接受的盐、二对映体、对映体、消旋体、水合物和溶剂化合物。