3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-2.0253 -0.1573 2.1268 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0455 -1.8592 -1.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0285 -0.6906 0.2181 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9667 0.5020 0.8556 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4243 0.4893 -0.4081 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1193 1.0081 1.1289 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8362 2.1142 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3747 2.2687 -1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3536 -0.3868 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5423 1.0737 2.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8717 2.5272 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1452 3.4141 -1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2868 -1.1576 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6559 -0.8487 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5297 -2.4353 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8989 -2.1264 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8357 -2.9196 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0963 -1.0552 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3757 -0.4150 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4260 -0.0830 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7224 -0.0389 0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5571 -0.2782 -2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7823 1.0543 1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0673 1.2904 1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9217 1.9525 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6749 3.0726 0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6082 1.3488 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2846 2.0476 3.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0303 0.3045 3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6209 0.9341 2.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 2.7422 -2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2814 1.6651 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5695 3.3849 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8666 3.5109 -2.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2244 3.2329 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9410 4.3705 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4988 -0.2506 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7335 -3.1051 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2132 0.0635 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9155 -2.5048 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0247 -3.9183 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4266 0.2507 -2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6705 0.0955 -3.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6720 -1.3414 -2.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9829 2.1028 1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7141 0.4854 1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2494 0.9792 2.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 18 2 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
3 39 1 0 0 0 0
4 5 1 0 0 0 0
4 21 1 0 0 0 0
4 23 1 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 14 2 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide
4.2 InChl
InChI=1S/C18H24FN3O/c1-11(2)10-12(3)14-8-6-7-9-15(14)20-18(23)16-13(4)21-22(5)17(16)19/h6-9,11-12H,10H2,1-5H3,(H,20,23)
4.3 InChlKey
GOFJDXZZHFNFLV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C(=C1C(=O)NC2=CC=CC=C2C(C)CC(C)C)F)C
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
