3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
-4.8143 2.2772 0.9983 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3428 2.5935 -1.0948 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.3689 2.0668 -0.5072 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0092 -4.2437 -0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2081 -1.4327 -0.1258 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8998 1.8579 -0.8728 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8504 0.5326 0.2465 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0617 2.8928 -0.6421 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7176 2.8707 0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8250 -1.9371 -0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4559 3.7558 0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3297 -2.5134 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0425 0.8784 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0429 -0.0405 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8108 -3.7273 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9084 2.2951 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9677 -2.3554 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0868 -3.4112 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3348 0.6204 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9299 -4.7832 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 -4.6251 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7733 1.9094 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2645 -3.9244 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3333 -3.2471 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4745 2.4278 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2676 2.1234 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1439 -1.4734 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4404 -0.1173 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7394 0.3388 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1461 -2.3733 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1012 2.1294 1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2374 3.2382 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7417 -0.5613 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4451 -1.9173 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0570 1.7883 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3535 2.6432 2.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9836 3.4441 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1685 -1.7186 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6146 -1.4359 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8969 -0.2908 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2877 -5.7356 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1021 -5.4588 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6347 -3.1519 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4569 -4.8910 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8428 -3.8982 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2613 2.6951 -2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7405 2.6970 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7969 1.1785 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1889 -1.2032 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6604 0.5862 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9951 -3.4358 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4126 1.5008 2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7597 -0.2267 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1526 3.5068 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2264 -2.6172 -1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8206 2.4261 3.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9551 3.8807 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 35 1 0 0 0 0
3 35 1 0 0 0 0
4 24 2 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 38 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 26 1 0 0 0 0
7 14 2 0 0 0 0
7 22 1 0 0 0 0
8 16 2 0 0 0 0
9 16 1 0 0 0 0
9 22 2 0 0 0 0
10 24 1 0 0 0 0
10 27 1 0 0 0 0
10 49 1 0 0 0 0
11 32 1 0 0 0 0
11 37 2 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 19 2 0 0 0 0
15 20 1 0 0 0 0
15 23 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 25 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
25 31 1 0 0 0 0
25 32 2 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
27 30 2 0 0 0 0
28 29 2 0 0 0 0
28 50 1 0 0 0 0
29 33 1 0 0 0 0
29 35 1 0 0 0 0
30 34 1 0 0 0 0
30 51 1 0 0 0 0
31 36 2 0 0 0 0
31 52 1 0 0 0 0
32 54 1 0 0 0 0
33 34 2 0 0 0 0
33 53 1 0 0 0 0
34 55 1 0 0 0 0
36 37 1 0 0 0 0
36 56 1 0 0 0 0
37 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-3-[(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
4.2 InChl
InChI=1S/C26H20F3N7O/c1-15-8-9-16(25(37)31-19-7-3-6-18(12-19)26(27,28)29)11-21(15)32-23-20-14-36(2)35-24(20)34-22(33-23)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,31,37)(H,32,33,34,35)
4.3 InChlKey
MWKSRKSEWLRPBL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)NC3=NC(=NC4=NN(C=C43)C)C5=CN=CC=C5
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
