3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-0.1760 -0.5863 -1.8107 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8004 -2.0869 1.9168 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2622 -2.4113 0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4331 0.5295 0.1615 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8439 0.4027 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6261 1.3801 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7984 -0.8569 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4109 -0.7141 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0137 1.2375 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8778 0.3624 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5998 0.1190 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4767 0.0496 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0257 2.5887 1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6896 -0.4925 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4259 -2.0525 -1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4036 1.5441 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0271 -0.1658 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7413 1.8707 -0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5531 1.0158 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1698 -1.7338 0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8090 -1.5039 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0499 1.1831 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6529 1.9879 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6822 0.0208 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3868 3.1264 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4376 2.3034 2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7940 3.2940 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4260 -2.2414 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8293 -2.9519 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5116 -1.9035 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7813 2.2188 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6896 -0.8166 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1510 2.7904 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5954 1.2690 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4443 -2.9230 2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 20 1 0 0 0 0
2 35 1 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 22 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 21 1 0 0 0 0
9 11 2 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2,5-dimethylphenyl)carbamoyl]benzoic acid
4.2 InChl
InChI=1S/C16H15NO3/c1-10-7-8-11(2)14(9-10)17-15(18)12-5-3-4-6-13(12)16(19)20/h3-9H,1-2H3,(H,17,18)(H,19,20)
4.3 InChlKey
SRYUZDZUEQZHOL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C)NC(=O)C2=CC=CC=C2C(=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
