2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-羟基-10,13-二甲基-2,3,4,5,6,7,8,9,11,12,14,15,16,17-十四氢-1H-环戊二烯并[a]菲-17-基]戊酰]氨基]乙烷磺酸 | 516-90-5

• 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: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-羟基-10,13-二甲基-2,3,4,5,6,7,8,9,11,12,14,15,16,17-十四氢-1H-环戊二烯并[a]菲-17-基]戊酰]氨基]乙烷磺酸
• 英文名称: taurolithocholic acid
• 英文别名: TLCA；lithocholyltaurine；taurolitocholic acid；2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
• CAS: 516-90-5
• 化学式: C₂₆H₄₅NO₅S
• 分子量: 483.713
• InChiKey: QBYUNVOYXHFVKC-GBURMNQMSA-N

物化性质

• 熔点：
  212-213 °C
• 密度：
  1.0476 (rough estimate)
• 碰撞截面：
  220.6 Ų [M+H-H2O]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  33
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.96
• 拓扑面积：
  112
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  牛磺酸 、 熊去氧胆酸 、 氯离子 生成 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-羟基-10,13-二甲基-2,3,4,5,6,7,8,9,11,12,14,15,16,17-十四氢-1H-环戊二烯并[a]菲-17-基]戊酰]氨基]乙烷磺酸
  参考文献：
  名称：

  PROCESS FOR THE PREPARATION OF TAUROURSODESOXYCHOLIC ACID

  摘要：

  本发明涉及一种制备牛磺胆酸的新方法，其中包括一步选择性沉淀从钠牛磺酸水溶液与羟基胆酸乙酮溶液和烷基氯甲酸酯混合酐反应得到的悬浮液中存在的杂质。

  公开号：

  US20100069654A1

文献信息

• [EN] 4-PHENOXY-NICOTINAMIDE OR 4-PHENOXY-PYRIMIDINE-5-CARBOXAMIDE COMPOUNDS<br/>[FR] COMPOSÉS DE 4-PHÉNOXYNICOTINAMIDE OU DE 4-PHÉNOXY-PYRIMIDINE-5-CARBOXAMIDE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2011089099A1

  公开（公告）日：2011-07-28

  This invention relates to novel phenyl amide or pyridyl amide derivatives of the formula (I), wherein A1, A2, B1, B2 and R1 to R11 are as defined in the description and in the claims, as well as pharmaceutically acceptable salts thereof. These compounds are GPBAR1 agonists and can be used as medicaments for the treatment of diseases such as type II diabetes.

  这项发明涉及公式（I）中的新型苯基酰胺或吡啶基酰胺衍生物，其中A1、A2、B1、B2和R1至R11如描述和索赔中所定义，并且其药学上可接受的盐。这些化合物是GPBAR1激动剂，可用作治疗疾病如2型糖尿病的药物。
• 4-PHENOXY-NICOTINAMIDE OR 4-PHENOXY-PYRIMIDINE-5-CARBOXAMIDE COMPOUNDS
  申请人：Bissantz Caterina

  公开号：US20110178089A1

  公开（公告）日：2011-07-21

  This invention relates to novel phenyl amide or pyridyl amide derivatives of the formula wherein A 1 , A 2 , B 1 , B 2 and R 1 to R 11 are as defined in the description and in the claims, as well as pharmaceutically acceptable salts thereof. These compounds are GPBAR1 agonists and can be used as medicaments for the treatment of diseases such as type II diabetes.

  这项发明涉及公式的新型苯基酰胺或吡啶基酰胺衍生物 其中A 1 ，A 2 ，B 1 ，B 2 和R 1 到R 11 如描述和索赔中所定义，并且其药学上可接受的盐。这些化合物是GPBAR1激动剂，可用作治疗诸如2型糖尿病等疾病的药物。
• 3-AMINO-PYRIDINES AS GPBAR1 AGONISTS
  申请人：Bissantz Caterina

  公开号：US20120232051A1

  公开（公告）日：2012-09-13

  This invention relates to novel 3-aminopyridines of the formula wherein B 1 , B 2 and R 1 to R 6 are as defined in the description and in the claims, as well as pharmaceutically acceptable salts thereof. These compounds are GPBAR1 agonists and can be used as medicaments for the treatment of diseases such as type II diabetes.

  这项发明涉及以下结构的新型3-氨基吡啶： 其中B1、B2和R1至R6如描述和索赔中所定义，并且其药学上可接受的盐。这些化合物是GPBAR1激动剂，可用作治疗诸如2型糖尿病等疾病的药物。
• NOVEL PHENYL AMIDE OR PYRIDYL AMIDE DERIVATIVES
  申请人：Bissantz Caterina

  公开号：US20100105906A1

  公开（公告）日：2010-04-29

  This invention relates to novel phenyl amide or pyridyl amide derivatives of the formula wherein A 1 , A 2 , B 1 , B 2 and R 1 to R 11 are as defined in the description and in the claims, as well as pharmaceutically acceptable salts thereof. These compounds are GPBAR1 agonists and can be used as medicaments for the treatment of diseases such as type II diabetes.

  这项发明涉及公式的新型苯基酰胺或吡啶基酰胺衍生物 其中A1、A2、B1、B2和R1到R11如描述和索赔中所定义，以及其药学上可接受的盐。这些化合物是GPBAR1激动剂，可用作治疗诸如2型糖尿病等疾病的药物。
• AMINE POLYMERS FOR USE AS BILE ACID SEQUESTRANTS
  申请人：Connor Eric

  公开号：US20140356316A1

  公开（公告）日：2014-12-04

  The present invention provides crosslinked amine polymers effective for binding and removing bile salts from the gastrointestinal tract. These bile acid binding polymers or pharmaceutical compositions thereof can be administered to subjects to treat various conditions, including hypercholesteremia, diabetes, pruritus, irritable bowel syndrome-diarrhea (IBS-D), bile acid malabsorption, and the like.

  本发明提供了交联胺聚合物，用于有效地结合和清除胆盐从胃肠道。这些胆酸结合聚合物或其药物组合物可以被用于治疗各种疾病，包括高胆固醇血症、糖尿病、瘙痒、肠易激综合征-腹泻（IBS-D）、胆酸吸收不良等。