3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-0.7676 2.6176 -2.0606 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4107 -3.7962 -0.3084 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6534 4.3214 0.4830 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.9940 -1.1040 0.1031 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8480 0.5126 0.1432 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1140 0.9598 0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8647 1.1793 0.2717 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7471 -0.8429 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0368 -1.3153 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5027 -1.5584 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8356 -0.1614 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2060 1.4267 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4860 -2.7159 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8249 -2.5121 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3889 -1.2971 -1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3495 2.4357 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1287 1.3129 1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2692 -0.0831 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0333 -3.2042 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5974 -1.9890 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4153 3.3310 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1946 2.2081 1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9196 -2.9426 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3379 3.2172 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6677 -3.4000 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2341 -2.8249 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9307 -3.0483 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1495 -2.7260 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1527 -0.5685 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0291 0.5467 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2717 -3.9436 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2771 -1.7768 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5293 4.1188 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9039 2.1097 2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3144 2.0305 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8738 1.2786 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 23 1 0 0 0 0
3 24 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 11 2 0 0 0 0
7 18 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 18 1 0 0 0 0
12 16 2 0 0 0 0
12 17 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 19 1 0 0 0 0
14 28 1 0 0 0 0
15 20 2 0 0 0 0
15 29 1 0 0 0 0
16 21 1 0 0 0 0
17 22 2 0 0 0 0
17 30 1 0 0 0 0
19 23 2 0 0 0 0
19 31 1 0 0 0 0
20 23 1 0 0 0 0
20 32 1 0 0 0 0
21 24 2 0 0 0 0
21 33 1 0 0 0 0
22 24 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
4.2 InChl
InChI=1S/C17H12Cl3N3O/c1-9-15(17(21)24)22-23(14-7-6-12(19)8-13(14)20)16(9)10-2-4-11(18)5-3-10/h2-8H,1H3,(H2,21,24)
4.3 InChlKey
BBUKVPCUOHFAQN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N(N=C1C(=O)N)C2=C(C=C(C=C2)Cl)Cl)C3=CC=C(C=C3)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
