3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 1 0 0 0 0 0999 V2000
-0.9838 -1.7610 -2.0690 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.5662 -0.7081 0.5466 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.9937 2.3009 1.3230 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2569 3.3625 -0.5548 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5851 -0.6160 0.6669 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5243 -2.6384 0.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2966 -0.0117 0.0670 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -0.9914 0.4945 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9903 1.0587 -0.6744 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4765 0.6898 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5574 1.0972 -2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 -0.6127 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6981 2.3681 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0591 -0.1870 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5306 -1.4297 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7956 -0.9739 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7883 0.4292 1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1761 -1.1338 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1689 0.2696 1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8628 -0.5120 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0510 1.3955 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9793 0.5465 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0571 1.9221 -2.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8371 0.1839 -2.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5190 1.2632 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2714 1.0344 1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8089 3.1471 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7192 -1.7428 -1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6906 0.7579 2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4037 -1.1140 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 27 1 0 0 0 0
4 13 2 0 0 0 0
5 15 1 0 0 0 0
5 30 1 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 26 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 20 1 0 0 0 0
19 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid
4.2 InChl
InChI=1S/C12H10Cl2N2O4/c1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14/h2-4H,5H2,1H3,(H,17,18)(H,19,20)
4.3 InChlKey
XEJNEDVTJPXRSM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC(=NN1C2=C(C=C(C=C2)Cl)Cl)C(=O)O)C(=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
