2,4,6-Trioxoheptanoic acid

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 英文名称: 2,4,6-Trioxoheptanoic acid
• 化学式: C₇H₈O₅
• 分子量: 172.13
• InChiKey: VAKFRAZWNDUNDE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  12
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  88.5
• 氢给体数：
  1
• 氢受体数：
  5

文献信息

• Stable isotope-labeled aromatic amino acids, method for incorporating the same in target protein and method for NMR-structural analysis of proteins
  申请人：Kainosho Masatsune

  公开号：US20060194328A1

  公开（公告）日：2006-08-31

  The present invention herein provides, for instance, a stable isotope-labeled phenylalanine wherein a carbon atom of the phenyl group linked to an amino acid residue is 13 C, 2 to 4 carbon atoms of the remaining 5 carbon atoms constituting the phenyl group are 12 C atoms to which deuterium atoms are bonded, and the remaining carbon atoms are 13 C atoms to which hydrogen atoms are linked, and a stable isotope-labeled tyrosine wherein a carbon atom of the phenyl group linked to an amino acid residue is 13 C, the carbon atom bonded to the hydroxyl group (OH group) of the phenyl group is 12 C or 13 C, 2 to 4 carbon atoms of the remaining 4 carbon atoms constituting the phenyl group are 12 C atoms to which deuterium atoms are bonded, and the remaining carbon atoms are 13 C atoms to which hydrogen atoms are linked. The stable isotope-labeled amino acid permits the elimination of such a conventional problem concerning the complexity of the NMR signals ascribed to aromatic rings, the complexity being a principal cause of making the NMR analysis difficult, encountered when using the conventional uniformly labeled amino acid residue. Moreover, the isotope-labeled amino acid likewise permits the substantial improvement of the sensitivity thereof to the NMR spectroscopic analysis.

  本发明提供了稳定同位素标记的苯丙氨酸和酪氨酸。其中，苯基与氨基酸残基连接的碳原子是13C，构成苯基的其余5个碳原子中的2到4个碳原子是带有氘原子的12C原子，其余碳原子是带有氢原子的13C原子。酪氨酸中，苯基与氨基酸残基连接的碳原子是13C，与苯基的羟基（OH基团）连接的碳原子是12C或13C，构成苯基的其余4个碳原子中的2到4个碳原子是带有氘原子的12C原子，其余碳原子是带有氢原子的13C原子。稳定同位素标记的氨基酸能够消除传统均质标记氨基酸残基时所遇到的NMR信号复杂性问题，该复杂性是使NMR分析困难的主要原因。此外，同位素标记的氨基酸还能够显著提高其对NMR光谱分析的灵敏度。
• Stable Isotope-Labeled Aromatic Amino Acids, Method for Incorporating the Same in Target Protein and Method for NMR-Structural Analysis of Proteins
  申请人：Kainosho Masatsune

  公开号：US20100056799A1

  公开（公告）日：2010-03-04

  The present invention herein provides, for instance, a stable isotope-labeled phenylalanine wherein a carbon atom of the phenyl group linked to an amino acid residue is 13 C, 2 to 4 carbon atoms of the remaining 5 carbon atoms constituting the phenyl group are 12 C atoms to which deuterium atoms are bonded, and the remaining carbon atoms are 13 C atoms to which hydrogen atoms are linked, and a stable isotope-labeled tyrosine wherein a carbon atom of the phenyl group linked to an amino acid residue is 13 C, the carbon atom bonded to the hydroxyl group (OH group) of the phenyl group is 12 C or 13 C, 2 to 4 carbon atoms of the remaining 4 carbon atoms constituting the phenyl group are 12 C atoms to which deuterium atoms are bonded, and the remaining carbon atoms are 13 C atoms to which hydrogen atoms are linked. The stable isotope-labeled amino acid permits the elimination of such a conventional problem concerning the complexity of the NMR signals ascribed to aromatic rings, the complexity being a principal cause of making the NMR analysis difficult, encountered when using the conventional uniformly labeled amino acid residue. Moreover, the isotope-labeled amino acid likewise permits the substantial improvement of the sensitivity thereof to the NMR spectroscopic analysis.

  本发明提供了稳定同位素标记的苯丙氨酸和酪氨酸。其中，苯基与氨基酸残基相连的碳原子为13C，构成苯基的其余5个碳原子中的2至4个碳原子为12C原子，与氘原子结合，其余的碳原子为13C原子，与氢原子相连。与此同时，酪氨酸中苯基与氨基酸残基相连的碳原子为13C，与苯基的羟基（OH基团）结合的碳原子为12C或13C，构成苯基的其余4个碳原子中的2至4个碳原子为12C原子，与氘原子结合，其余的碳原子为13C原子，与氢原子相连。这种稳定同位素标记的氨基酸消除了传统均匀标记氨基酸残基时所遇到的，由于芳香环引起的NMR信号复杂性问题，这是使NMR分析困难的主要原因之一。此外，同位素标记的氨基酸也显著提高了其对NMR光谱分析的灵敏度。
• AROMATIC AMINO ACID LABELED WITH STABLE ISOTOPE, METHOD FOR INCORPORATING THE SAME INTO TARGET PROTEIN AND METHOD FOR ANALYZING PROTEIN STRUCTURE USING NMR
  申请人：Japan Science and Technology Agency

  公开号：EP1679302B1

  公开（公告）日：2014-04-30
• US7608248B2
  申请人：——

  公开号：US7608248B2

  公开（公告）日：2009-10-27
• US8440169B2
  申请人：——

  公开号：US8440169B2

  公开（公告）日：2013-05-14