3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-0.6681 -1.3335 -2.5893 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2633 -1.1313 2.8445 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0466 -0.4723 0.6487 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.6862 -0.5398 -1.6744 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0551 -1.5416 0.2135 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7021 0.6038 0.1750 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5793 -1.6510 -1.6169 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8256 0.0803 -1.1930 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2856 -1.4217 0.2715 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9687 0.8532 0.2627 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7634 -2.6779 0.3700 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1228 3.7702 -0.9925 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5696 -4.6071 0.7471 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2608 -0.4642 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0791 -1.2152 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4469 -1.1393 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9513 1.9197 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6327 -1.1554 -1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8955 -1.0669 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0797 -2.4983 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8195 -0.7991 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0030 -0.9474 -1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2658 -0.8588 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2793 3.2620 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2843 -0.5762 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8723 3.8810 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8976 -3.6562 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5610 -0.4031 -1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2547 5.1215 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5188 4.9776 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0709 5.6873 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0032 1.1501 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6532 1.8464 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5197 1.8719 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4323 -0.9012 -2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9089 -0.7420 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0186 3.4295 2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.2239 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0832 5.6462 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3990 5.3751 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4081 6.6530 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
3 28 1 0 0 0 0
4 25 1 0 0 0 0
5 25 1 0 0 0 0
6 25 1 0 0 0 0
7 28 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
10 32 1 0 0 0 0
11 20 2 0 0 0 0
12 24 1 0 0 0 0
12 30 2 0 0 0 0
13 27 3 0 0 0 0
14 16 2 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
17 24 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
20 27 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
24 26 2 0 0 0 0
26 29 1 0 0 0 0
26 37 1 0 0 0 0
28 38 1 0 0 0 0
29 31 2 0 0 0 0
29 39 1 0 0 0 0
30 31 1 0 0 0 0
30 40 1 0 0 0 0
31 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile
4.2 InChl
InChI=1S/C18H10Cl2F5N5S/c19-11-5-9(18(23,24)25)6-12(20)14(11)30-16(28-8-10-3-1-2-4-27-10)15(31-17(21)22)13(7-26)29-30/h1-6,17,28H,8H2
4.3 InChlKey
MWMQNVGAHVXSPE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=NC(=C1)CNC2=C(C(=NN2C3=C(C=C(C=C3Cl)C(F)(F)F)Cl)C#N)SC(F)F
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
