3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-2.1995 -1.3935 2.6808 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3612 -1.1764 -2.7216 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1769 1.0096 -0.9416 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.6761 1.9921 0.6029 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.3435 2.0790 -1.5379 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1431 0.7930 1.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7245 0.9138 -0.3308 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1439 -0.0634 -0.0279 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1164 0.8779 1.4631 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4397 0.2385 -0.2178 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1636 0.8579 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2540 -0.1755 -1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1499 -0.2521 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9647 0.8510 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4597 0.9245 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3428 1.0277 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0572 0.9812 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1721 2.1191 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7386 0.9108 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7475 -1.3946 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4508 1.5732 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7340 -2.1111 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3632 -2.0150 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7197 2.3013 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3364 -3.4481 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9656 -3.3521 -1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9524 -4.0687 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5636 1.8426 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6995 0.1131 -2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4754 -0.9236 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9620 -1.0429 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1981 -0.0168 -0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7533 0.9630 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8938 3.1602 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2810 0.8819 2.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5561 3.3811 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3199 -4.0212 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6629 -3.8511 -2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6428 -5.1097 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 24 1 0 0 0 0
5 24 1 0 0 0 0
6 14 2 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
9 15 2 0 0 0 0
9 19 1 0 0 0 0
10 21 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
24 36 1 0 0 0 0
25 27 2 0 0 0 0
25 37 1 0 0 0 0
26 27 1 0 0 0 0
26 38 1 0 0 0 0
27 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[2-(2,6-dichlorophenyl)-5-(difluoromethyl)pyrazol-3-yl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
4.2 InChl
InChI=1S/C17H12Cl2F2N4OS/c18-9-2-1-3-10(19)14(9)25-12(6-11(24-25)15(20)21)13-7-22-17(27-13)23-16(26)8-4-5-8/h1-3,6-8,15H,4-5H2,(H,22,23,26)
4.3 InChlKey
YBGGBHCJSAEIAS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C(=O)NC2=NC=C(S2)C3=CC(=NN3C4=C(C=CC=C4Cl)Cl)C(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
