ethyl (2S)-2-(((1S)-2-((2S)-2-(((1S,2S,5S,6R)-6-(nitrooxy)-4,8-dioxabicyclo(3.3.0)oct-2-yl)oxycarbonyl)pyrrolidinyl)-1-methyl-2-oxoethyl)amino)-4-phenylbutanoate | 847202-70-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: ethyl (2S)-2-(((1S)-2-((2S)-2-(((1S,2S,5S,6R)-6-(nitrooxy)-4,8-dioxabicyclo(3.3.0)oct-2-yl)oxycarbonyl)pyrrolidinyl)-1-methyl-2-oxoethyl)amino)-4-phenylbutanoate
• 英文别名: ethyl (2S)-2-(((1S)-2-((2S)-2-(((1S,2S,5S,6R)-6-(nitrooxy)-4,8-dioxabicyclo[3.3.0]oct-2-yl)oxycarbonyl)pyrrolidinyl)-1-methyl-2-oxoethyl)amino)-4-phenylbutanoate；[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
• CAS: 847202-70-4
• 化学式: C₂₆H₃₅N₃O₁₀
• 分子量: 549.578
• InChiKey: CRSNGSCLLDKVTM-NJPDWXDUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  39
• 可旋转键数：
  13
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  158
• 氢给体数：
  1
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  5-单硝酸异山梨酯 在 4-二甲氨基吡啶 盐酸 、 sodium carbonate 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 、 水 、 乙酸乙酯 、 丙酮 为溶剂， 反应 3.58h， 生成 ethyl (2S)-2-(((1S)-2-((2S)-2-(((1S,2S,5S,6R)-6-(nitrooxy)-4,8-dioxabicyclo(3.3.0)oct-2-yl)oxycarbonyl)pyrrolidinyl)-1-methyl-2-oxoethyl)amino)-4-phenylbutanoate
  参考文献：
  名称：

  [EN] NITROSATED AND NITROSYLATED CARDIOVASCULAR COMPOUNDS, COMPOSITIONS AND METHODS OF USE
  [FR] COMPOSES CARDIOVASCULAIRES NITROSES ET NITROSYLES, COMPOSITIONS ET PROCEDES D'UTILISATION

  摘要：

  公开号：

  WO2005018561A3

文献信息

• Nitrosated and nitrosylated cardiovascular compounds, compositions and methods of use
  申请人：Garvey S. David

  公开号：US20070010571A1

  公开（公告）日：2007-01-11

  The invention describes novel nitrosated and/or nitrosylated cardiovascular compounds or pharmaceutically acceptable salts thereof, and novel compositions comprising at least one nitrosated and/or nitrosylated cardiovascular compound, and, optionally, at least one nitric oxide donor and/or at least one therapeutic agent. The invention also provides novel compositions and kits comprising at,least one cardiovascular compound of the invention, that is optionally nitrosated and/or nitrosylated, and, optionally, at least one nitric oxide donor compound and/or at least one therapeutic agent. The invention also provides methods for (a) treating cardiovascular diseases; (b) treating renovascular diseases; (c) treating diabetes; (d) treating diseases resulting from oxidative stress; (e) treating endothelial dysfunctions; (f) treating diseases caused by endothelial dysfunctions; (g) treating cirrhosis; (h) treating pre-eclampsia; (j) treating osteoporosis; and (k) treating nephropathy. The nitrosated and/or nitrosylated cardiovascular compounds are preferably nitrosated and/or nitrosylated P-adrenergic antagonists, nitrosated and/or nitrosylated angiotensinconverting enzyme (ACE) inhibitors, nitrosated and/or nitrosylated anti-hyperlipidemic compounds, and nitrosated and/or nitrosylated antithrombotic and vasodilator compounds.

  该发明描述了新型的硝化和/或亚硝化心血管化合物或其药学上可接受的盐，以及包含至少一种硝化和/或亚硝化心血管化合物的新型组合物和，可选地，至少一种一氧化氮供体和/或至少一种治疗剂。该发明还提供了包含该发明中至少一种心血管化合物的新型组合物和试剂盒，该心血管化合物可选地被硝化和/或亚硝化，可选地包括至少一种一氧化氮供体化合物和/或至少一种治疗剂。该发明还提供了治疗心血管疾病、治疗肾血管疾病、治疗糖尿病、治疗氧化应激导致的疾病、治疗内皮功能障碍、治疗由内皮功能障碍引起的疾病、治疗肝硬化、治疗先兆子痫、治疗骨质疏松症和治疗肾病的方法。硝化和/或亚硝化心血管化合物优选为硝化和/或亚硝化P-肾上腺素受体拮抗剂、硝化和/或亚硝化血管紧张素转化酶（ACE）抑制剂、硝化和/或亚硝化抗高脂化合物和硝化和/或亚硝化抗血栓和血管扩张化合物。
• Nitrosated and Nitrosylated Compounds, Compositions and Methods for the Treatment of Ophthalmic Disorders
  申请人：Letts L. Gordon

  公开号：US20080300292A1

  公开（公告）日：2008-12-04

  The invention describes novel nitrosated and/or nitrosylated compounds or pharmaceutically acceptable salts thereof, and novel compositions comprising at least one nitrosated and/or nitrosylated compound, and, optionally, at least one nitric oxide donor and/or at least one therapeutic agent. The invention also provides novel compositions and kits comprising at least one compound of the invention, that is optionally nitrosated and/or nitrosylated, and, optionally, at least one nitric oxide donor compound and/or at least one therapeutic agent. The invention also provides methods for treating ophthalmic disorders. The nitrosated and/or nitrosylated compounds are preferably nitrosated and/or nitrosylated (3-adrenergic antagonists and nitrosated and/or nitrosylated angiotensin-converting enzyme (ACE) inhibitors.

  本发明描述了新型的硝化和/或亚硝化化合物或其药学上可接受的盐，以及至少包含一种硝化和/或亚硝化化合物的新型组合物，以及可选地，至少一种一氧化氮供体和/或至少一种治疗剂。本发明还提供了至少包含本发明化合物的新型组合物和套件，该化合物可选择进行硝化和/或亚硝化，以及可选地，至少一种一氧化氮供体化合物和/或至少一种治疗剂。本发明还提供了治疗眼科疾病的方法。硝化和/或亚硝化化合物最好是硝化和/或亚硝化的（3-肾上腺素受体拮抗剂和硝化和/或亚硝化的血管紧张素转换酶（ACE）抑制剂）。
• WO2006/52899
  申请人：——

  公开号：——

  公开（公告）日：——
• [EN] NITROSATED AND NITROSYLATED CARDIOVASCULAR COMPOUNDS, COMPOSITIONS AND METHODS OF USE<br/>[FR] COMPOSES CARDIOVASCULAIRES NITROSES ET NITROSYLES, COMPOSITIONS ET PROCEDES D'UTILISATION
  申请人：NITROMED INC

  公开号：WO2005018561A3

  公开（公告）日：2005-07-21