3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 20 0 0 0 0 0 0 0999 V2000
3.4504 -1.3029 -0.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0919 0.6813 0.9626 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8389 0.7260 1.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6304 -0.1118 -0.7731 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5087 0.9961 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8000 1.0375 -1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4124 -0.1886 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7211 -0.1874 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5849 -0.1712 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3303 -1.4789 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2880 0.9713 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0542 1.9306 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5945 1.0759 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3588 1.9409 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6457 -0.1676 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8965 -1.1272 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5053 -0.9168 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8935 -1.5739 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0233 -1.5097 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6301 -2.3162 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2958 -1.3139 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 21 1 0 0 0 0
2 8 2 0 0 0 0
3 9 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
9 10 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-acetamidobutanoic acid
4.2 InChl
InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
4.3 InChlKey
UZTFMUBKZQVKLK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NCCCC(=O)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病