(3α,5β,7β)-3,7-dihydroxycholan-24-oic acid

• 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
• 英文名称: (3α,5β,7β)-3,7-dihydroxycholan-24-oic acid
• 英文别名: Pharmakon1600-01500605；(4R)-4-[(3R,5S,7S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• 化学式: C₂₄H₄₀O₄
• 分子量: 392.579
• InChiKey: RUDATBOHQWOJDD-ZLEVCPGMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.96
• 拓扑面积：
  77.8
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (3α,5β,7β)-3,7-dihydroxycholan-24-oic acid 、 (E)-4-溴丁基3-(4-羟基-3-甲氧基苯基)丙烯酸酯 在 4-二甲氨基吡啶 、 N,N'-二环己基碳二亚胺 作用下， 以 氯仿 、 异丁酰胺 为溶剂， 反应 25.0h， 生成 3-[4-[(3α,5β,7β)-3,7-dihydroxycholan-24-oiloxy]-3-methoxyphenyl]-2-propenoic acid 4-bromobutyl ester
  参考文献：
  名称：

  STEROID NITRATES FOR THE TREATMENT OF OXIDATIVE INJURY AND ENDOTHELIAL DYSFUNCTION

  摘要：

  公开号：

  EP1169337B1

文献信息

• [EN] METHODS FOR PREPARATION OF BILE ACIDS AND DERIVATIVES THEREOF<br/>[FR] PROCÉDÉS DE PRÉPARATION D'ACIDES BILIAIRES ET DE LEURS DÉRIVÉS
  申请人：INTERCEPT PHARMACEUTICALS INC

  公开号：WO2017019524A1

  公开（公告）日：2017-02-02

  The present application relates to a method of preparing compounds of Formula (I) or a pharmaceutically acceptable salt, solvate, or amino acid conjugate thereof, R1 is H, α-OH, β-ΟΗ, or an oxo group.

  本申请涉及一种制备化合物I的方法或其药学上可接受的盐、溶剂化合物或氨基酸结合物的方法，其中R1为H、α-OH、β-OH或氧基团。
• CHOLANE DERIVATIVES FOR USE IN THE TREATMENT AND/OR PREVENTION OF FXR AND TGR5/GPBAR1 MEDIATED DISEASES
  申请人：BAR PHARMACEUTICALS S.R.L.

  公开号：US20170190731A1

  公开（公告）日：2017-07-06

  The present invention relates to compounds having cholane scaffolds of formula (I), said compounds for use in the treatment and/or prevention of FXR and TGR5/GPBAR1 mediated diseases.

  本发明涉及具有胆固醇骨架的化合物（I）的公式，所述化合物用于治疗和/或预防FXR和TGR5 / GPBAR1介导的疾病。
• Pharmaceutical compounds
  申请人：Soldato Del Piero

  公开号：US20070142342A1

  公开（公告）日：2007-06-21

  Steroidal compounds or their salts having general formulas (I) and (II) wherein: s is an integer equal to 1 or 2, preferably s-2: bO 0 or 1; A═R—, wherein R is the steroidal drug radical, C and C 1 are two bivalent radicals. The precursors of the radicals B and B 1 are such as to meet the pharmacological tests reported in the description.

  具有通式(I)和(II)的类固醇化合物或其盐，其中：s是等于1或2的整数，最好是s-2；bO为0或1；A═R—，其中R为类固醇药物基团，C和C1是两个双价基团。基团B和B1的前体应满足描述中报告的药理学测试。
• Method for normalization in metabolomics analysis methods with endogenous reference metabolites
  申请人：BIOCRATES Life Sciences AG

  公开号：EP2270699A1

  公开（公告）日：2011-01-05

  The present invention relates to the use of endogenous reference metabolites and a method for normalization of intensity data corresponding to amounts and/or concentrations of selected target metabolites in a biological sample of a mammalian subject, wherein said intensity data are obtained by a metabolomics analysis method with one or a plurality of endogenous reference metabolites, comprising carrying out at least one in vitro metabolomics analysis method of said selected target metabolites in said biological sample, simultaneously carrying out in the same sample a quantitative analysis of one or a plurality of endogenous reference metabolites or derivatives thereof, wherein said endogenous reference metabolites are such compounds in the biological sample which are present in the subject at an essentially constant level; and wherein said endogenous reference metabolites or derivatives thereof have a molecular mass less than 1500 Da.

  本发明涉及内源参比代谢物的使用以及对哺乳动物受试者生物样本中选定目标代谢物的量和/或浓度对应的强度数据进行归一化的方法，其中所述强度数据是通过一种或多种内源参比代谢物的代谢组学分析方法获得的、包括对所述生物样本中的所述选定目标代谢物进行至少一种体外代谢组学分析方法，同时对同一样本中的一种或多种内源性参考代谢物或其衍生物进行定量分析，其中所述内源性参考代谢物是生物样本中的化合物，它们以基本恒定的水平存在于受试者体内；所述内源性参考代谢物或其衍生物的分子质量小于 1500 Da。
• Methods for preparation of bile acids and derivatives thereof
  申请人：Intercept Pharmaceuticals, Inc.

  公开号：US10414791B2

  公开（公告）日：2019-09-17

  The present application relates to a method of preparing compounds of Formula (I) or a pharmaceutically acceptable salt, solvate, or amino acid conjugate thereof, R1 is H, α-OH, β-OH, or an oxo group.

  本申请涉及一种制备式（I）化合物或其药学上可接受的盐、溶液或氨基酸共轭物的方法，R1 是 H、α-OH、β-OH 或氧代基团。