(6R,6aS,14aR)-methyl 1-(2-(benzyloxy)-2-oxoethoxy)-6,8,14a-trihydroxy-11-((2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyltetrahydro-2H-pyran-2-ylamino)-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6,6a,7,9,12,14,14a-octahydrobenzo[a]tetracene-2-carboxylate | 1353657-93-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 并四苯
• 英文名称: (6R,6aS,14aR)-methyl 1-(2-(benzyloxy)-2-oxoethoxy)-6,8,14a-trihydroxy-11-((2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyltetrahydro-2H-pyran-2-ylamino)-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6,6a,7,9,12,14,14a-octahydrobenzo[a]tetracene-2-carboxylate
• 英文别名: methyl (6R,6aS,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-1-(2-oxo-2-phenylmethoxyethoxy)-5,6-dihydrobenzo[a]tetracene-2-carboxylate
• CAS: 1353657-93-8
• 化学式: C₄₃H₄₃NO₁₇
• 分子量: 845.811
• InChiKey: QBLYYYYNVKSRHE-UNWGWPPLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  61
• 可旋转键数：
  13
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  260
• 氢给体数：
  5
• 氢受体数：
  18

反应信息

• 作为反应物：
  描述：

  (6R,6aS,14aR)-methyl 1-(2-(benzyloxy)-2-oxoethoxy)-6,8,14a-trihydroxy-11-((2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyltetrahydro-2H-pyran-2-ylamino)-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6,6a,7,9,12,14,14a-octahydrobenzo[a]tetracene-2-carboxylate 在 钯 氢气 、 acetonitrile-water 、 三氟乙酸 作用下， 以 四氢呋喃 为溶剂， 25.0 ℃ 、13.51 MPa 条件下， 反应 1.0h， 以to afford 2-((6R,6aS,14aR)-6,8,14a-trihydroxy-11-((3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyltetrahydro-2H-pyran-2-ylamino)-6a-methoxy-2-(methoxycarbonyl)-3-methyl-7,9,12,14-tetraoxo-5,6,6a,7,9,12,14,14a-octahydrobenzo[a]tetracen-1-yloxy)acetic acid (13 mg, 66%) as an orange solid的产率得到2-((6R,6aS,14aR)-6,8,14a-trihydroxy-11-((3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyltetrahydro-2H-pyran-2-ylamino)-6a-methoxy-2-(methoxycarbonyl)-3-methyl-7,9,12,14-tetraoxo-5,6,6a,7,9,12,14,14a-octahydrobenzo[a]tetracen-1-yloxy)acetic acid
  参考文献：
  名称：

  NOVEL ANTIBACTERIAL COMPOUNDS, METHODS OF MAKING THEM, AND USES THEREOF

  摘要：

  本发明涉及具有抗菌活性的新型治疗药物，以及其制备方法和含有它们作为活性成分的制药、兽医和营养组合物。本发明还涉及新型治疗药物的用途，例如作为药物或食品添加剂用于治疗细菌感染或帮助主体增重。

  公开号：

  US20130237490A2
• 作为产物：
  描述：

  (6R,6aS,14aR)-methyl 1,6,8,14a-tetrahydroxy-11-((2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyltetrahydro-2H-pyran-2-ylamino)-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6,6a,7,9,12,14,14a-octahydrobenzo[a]tetracene-2-carboxylate 、 potassium carbonate 、 2-溴乙酸苄酯 在 silica gel 、 methanol-dichloromethane 作用下， 以to afford (6R,6aS,14aR)-methyl 1-(2-(benzyloxy)-2-oxoethoxy)-6,8,14a-trihydroxy-11-((2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyltetrahydro-2H-pyran-2-ylamino)-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6,6a,7,9,12,14,14a-octahydrobenzo[a]tetracene-2-carboxylate (22 mg, 51%) as a brown solid的产率得到(6R,6aS,14aR)-methyl 1-(2-(benzyloxy)-2-oxoethoxy)-6,8,14a-trihydroxy-11-((2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyltetrahydro-2H-pyran-2-ylamino)-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6,6a,7,9,12,14,14a-octahydrobenzo[a]tetracene-2-carboxylate
  参考文献：
  名称：

  NOVEL ANTIBACTERIAL COMPOUNDS, METHODS OF MAKING THEM, AND USES THEREOF

  摘要：

  本发明涉及具有抗菌活性的新型治疗药物，其制备过程以及包含它们作为活性成分的制药、兽医和营养组合物。本发明还涉及新型治疗药物的用途，例如作为药物或食品添加剂用于治疗细菌感染或帮助主体增加体重。

  公开号：

  US20120010163A1

文献信息

• Antibacterial compounds, methods of making them, and uses thereof
  申请人：Carr Grant J.

  公开号：US08754054B2

  公开（公告）日：2014-06-17

  The present invention relates to novel therapeutics with antibacterial activity, processes for their preparation, and pharmaceutical, veterinary and nutritional compositions containing them as active ingredients. The present invention also relates to uses of the novel therapeutics, for example, as medicants or food additives in the treatment of bacterial infections or to aid body mass gain in a subject.

  本发明涉及具有抗菌活性的新型治疗药物、其制备过程以及含有其作为活性成分的制药、兽医和营养组合物。本发明还涉及新型治疗药物的用途，例如作为药剂或食品添加剂用于治疗细菌感染或促进受试者体重增加。
• US8754054B2
  申请人：——

  公开号：US8754054B2

  公开（公告）日：2014-06-17
• [EN] NOVEL ANTIBACTERIAL COMPOUNDS, METHODS OF MAKING THEM, AND USES THEREOF<br/>[FR] NOUVEAUX COMPOSÉS ANTIBACTÉRIENS, PROCÉDÉS DE FABRICATION DE CEUX-CI, ET UTILISATIONS DE CEUX-CI
  申请人：ALBANY MOLECULAR RES INC

  公开号：WO2012006321A2

  公开（公告）日：2012-01-12

  The present invention relates to novel therapeutics with antibacterial activity, processes for their preparation, and pharmaceutical, veterinary and nutritional compositions containing them as active ingredients. The present invention also relates to uses of the novel therapeutics, for example, as medicants or food additives in the treatment of bacterial infections or to aid body mass gain in a subject.