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
3.2688 3.1068 2.3498 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6501 4.4901 -0.5503 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6629 -4.4981 0.0628 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7411 -1.3472 1.2494 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8460 -1.4630 -0.9222 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2433 -1.9756 0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3178 -0.6660 -0.0931 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1096 2.4067 -0.1234 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2757 1.7451 -0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0497 -1.2382 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7064 -1.6179 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5201 0.3461 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4383 0.1524 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8952 0.4657 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7037 -0.8793 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0141 1.5942 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0475 -2.2147 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 -2.9668 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6482 0.8965 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6029 0.7491 -1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7040 -3.5636 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3616 -3.9397 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9169 -0.5913 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1075 3.8479 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0228 2.2371 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9775 2.0898 -1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1874 2.8338 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0045 0.2913 -0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0185 2.0097 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0997 -1.9417 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6441 -3.3538 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5187 0.4304 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4424 0.1834 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9341 -0.1895 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0963 -4.9908 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6678 4.1451 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5815 4.2414 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0784 4.2090 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1010 2.5387 -2.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 27 1 0 0 0 0
3 21 1 0 0 0 0
4 23 1 0 0 0 0
5 23 1 0 0 0 0
6 15 2 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
9 14 2 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 23 1 0 0 0 0
16 29 1 0 0 0 0
17 21 2 0 0 0 0
17 30 1 0 0 0 0
18 22 2 0 0 0 0
18 31 1 0 0 0 0
19 25 1 0 0 0 0
19 32 1 0 0 0 0
20 26 2 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
22 35 1 0 0 0 0
23 34 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
4.2 InChl
InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27)
4.3 InChlKey
LDLMOOXUCMHBMZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C(=N1)C(F)F)C(=O)NC2=C(C=C(C=C2)F)C3=CC(=C(C=C3)Cl)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
