3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
3.6687 2.2790 -0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 2.2850 -1.0887 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0318 0.3523 0.1656 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3804 0.6045 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2848 -0.0574 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6783 0.1814 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2565 -0.3487 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4977 -1.1458 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8857 -0.9053 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1623 1.7720 1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7955 -1.5687 -1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4607 0.2809 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8633 0.8752 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2510 -1.6881 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6592 -0.4290 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4496 -2.3979 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6534 -1.7684 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 1.6789 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1273 1.3527 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6711 -1.6681 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8900 -1.2479 -0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2755 1.6327 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0382 2.6869 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9817 1.9245 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9573 -2.4113 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7998 0.5102 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9182 0.6972 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8259 1.9518 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3332 -2.1995 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6130 0.0269 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4462 -3.4393 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5862 -2.3220 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6954 3.2200 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 33 1 0 0 0 0
2 18 2 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 10 1 0 0 0 0
5 8 2 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 12 1 0 0 0 0
7 14 2 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
9 11 2 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,3-dimethylanilino)benzoic acid
4.2 InChl
InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
4.3 InChlKey
HYYBABOKPJLUIN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C
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
