3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
-0.9935 1.4948 0.9274 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5432 -2.4700 0.8719 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2714 1.8283 -0.8977 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9390 0.6008 0.0328 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6417 -0.4905 0.6297 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7580 -1.5590 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9122 -0.9960 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1264 -0.5295 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7281 -0.6168 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4993 -1.2818 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9118 0.7352 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6563 -1.3899 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8885 0.6569 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0724 1.3404 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8171 -0.7846 -1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0252 0.5805 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2903 2.8810 1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2248 -2.3883 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6787 -1.9754 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4310 -0.1762 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7410 -1.7829 1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2186 -0.1774 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7508 -0.9930 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6114 0.4746 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5080 -2.4526 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3031 2.3938 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5582 -1.3758 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9292 1.0507 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1870 3.0374 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3466 3.3923 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4540 3.3295 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7655 2.6026 -0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 10 2 0 0 0 0
3 13 1 0 0 0 0
3 32 1 0 0 0 0
4 13 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
11 14 2 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2-methoxybenzoyl)amino]butanoic acid
4.2 InChl
InChI=1S/C12H15NO4/c1-17-10-6-3-2-5-9(10)12(16)13-8-4-7-11(14)15/h2-3,5-6H,4,7-8H2,1H3,(H,13,16)(H,14,15)
4.3 InChlKey
SEOYJTIHERCQOM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C(=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
