3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
0.5105 0.5975 -2.6859 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 -1.4382 2.3788 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.8344 0.9851 -0.0484 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6947 -1.3876 -1.1888 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8302 -2.4159 -0.3933 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7817 -0.5483 -0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0692 -0.3697 0.1514 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8294 0.0108 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4010 -0.1316 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3733 -0.4077 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4970 1.1993 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8570 -0.9313 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7005 0.2504 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7144 -0.6517 1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3134 0.1123 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3273 -0.7898 0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8332 0.3132 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1629 -0.0804 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0797 2.5928 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7341 -2.3858 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5330 1.5775 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1925 0.7903 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5628 2.4483 1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8925 2.0546 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5100 -1.3944 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2328 0.6498 -2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2584 -0.9467 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0599 -1.4359 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1802 2.8277 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8629 3.2928 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8657 2.7698 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4350 -2.6083 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6803 -2.9018 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9835 -2.8104 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5074 1.9125 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2384 0.5095 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3294 3.4326 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6938 2.7317 1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9210 -2.2752 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 25 1 0 0 0 0
4 39 1 0 0 0 0
5 25 2 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 28 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
17 18 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
18 25 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
22 36 1 0 0 0 0
23 24 2 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2,6-dichloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]benzoic acid
4.2 InChl
InChI=1S/C18H14Cl2N2O3/c1-9-16(10(2)25-22-9)11-7-13(19)17(14(20)8-11)21-15-6-4-3-5-12(15)18(23)24/h3-8,21H,1-2H3,(H,23,24)
4.3 InChlKey
VUXZATVQMFSUCM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C)C2=CC(=C(C(=C2)Cl)NC3=CC=CC=C3C(=O)O)Cl
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
