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
6.3442 2.4623 1.6602 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2377 2.9605 1.5260 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9401 1.6337 3.0992 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4865 -3.4082 -1.4631 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8567 -1.8210 0.5742 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2750 2.0650 1.2424 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0844 0.2301 -0.3804 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2752 2.3397 -0.0947 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9541 1.1015 1.8922 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1755 -1.6841 0.0977 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7069 4.0187 -2.8741 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0828 0.2574 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8834 -2.7580 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0031 -0.4400 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1468 1.6143 0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2222 -4.0956 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5699 -2.3330 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4048 -3.2454 -0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2233 0.0031 1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2748 1.5593 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2475 -5.0081 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0660 -4.5830 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6210 -4.5786 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7744 -2.8028 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7726 3.4203 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2746 2.2315 -1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4270 -1.0206 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6362 0.0877 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8686 0.7410 0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0423 1.7855 -1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4501 -1.4756 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5951 3.3426 -2.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8916 0.2860 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6824 -0.8224 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0934 1.9254 1.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9850 2.4548 -2.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5633 3.5559 -2.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6503 -2.2353 1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3140 -1.2943 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5568 -0.9339 2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4939 -6.0542 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8112 -5.3113 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7383 -5.6244 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3262 -3.9914 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8961 -4.5133 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1142 4.0679 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8052 3.7613 2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7751 3.4220 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5251 -1.2958 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8405 0.4464 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3676 0.9286 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3648 -2.3249 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6028 3.7457 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8584 0.7814 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4799 -1.1757 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0179 2.1268 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2600 4.1133 -3.4867 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 13 1 0 0 0 0
5 14 1 0 0 0 0
5 38 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 25 1 0 0 0 0
7 14 1 0 0 0 0
7 20 2 0 0 0 0
8 15 2 0 0 0 0
8 20 1 0 0 0 0
9 19 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 14 2 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
16 21 1 0 0 0 0
16 23 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
18 24 1 0 0 0 0
19 40 1 0 0 0 0
20 26 1 0 0 0 0
21 22 2 0 0 0 0
21 41 1 0 0 0 0
22 42 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 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 30 1 0 0 0 0
26 32 2 0 0 0 0
27 28 1 0 0 0 0
27 31 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 36 2 0 0 0 0
30 51 1 0 0 0 0
31 34 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
33 34 2 0 0 0 0
33 54 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-[(1-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)32-19-7-3-6-18(12-19)26(27,28)29)11-21(15)33-23-20-14-31-36(2)24(20)35-22(34-23)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,32,37)(H,33,34,35)
4.3 InChlKey
ZCCPLJOKGAACRT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)NC3=C4C=NN(C4=NC(=N3)C5=CN=CC=C5)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
