3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
5.8515 3.2459 -0.4358 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4259 -2.7464 1.4079 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4695 -3.0121 -0.7440 F 0 0 0 0 0 0 0 0 0 0 0 0
8.2901 -2.4823 0.3204 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5078 -0.5256 -0.0389 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 -0.5256 -1.0072 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6444 -0.2376 -1.3970 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2364 -0.6209 1.0097 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9373 -0.0102 2.9820 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6322 0.5984 2.8705 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4084 1.5249 -0.3155 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7168 1.4638 -0.2603 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8779 -0.9235 -1.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0960 -0.4015 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8803 -0.0036 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0283 0.0794 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4744 -2.2231 -2.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1346 0.1886 -3.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6356 0.4496 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8224 0.1932 2.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6520 -0.5292 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2711 1.7868 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0602 1.1662 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3041 -0.1709 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9232 2.1451 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0591 -0.3990 2.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5466 0.6914 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0584 1.0218 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6559 -0.7727 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3341 -0.3345 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1045 1.9399 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7020 0.1454 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4264 1.5017 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9515 -2.2230 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8191 -1.1109 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2649 -2.5567 -3.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2986 -3.0211 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5565 -2.0999 -3.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9382 -0.0955 -3.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4318 1.1163 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2417 0.4049 -3.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9211 -1.5757 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0257 2.5618 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3956 -0.9861 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6536 3.1909 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9330 -0.5528 2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7859 0.7577 2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6337 0.7302 3.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5950 2.5175 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5980 2.4658 -0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5748 -1.0994 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7383 -0.1751 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2405 2.2169 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 34 1 0 0 0 0
3 34 1 0 0 0 0
4 34 1 0 0 0 0
5 27 2 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 16 2 0 0 0 0
8 14 2 0 0 0 0
8 26 1 0 0 0 0
9 20 1 0 0 0 0
9 26 2 0 0 0 0
10 20 1 0 0 0 0
10 47 1 0 0 0 0
10 48 1 0 0 0 0
11 23 1 0 0 0 0
11 27 1 0 0 0 0
11 49 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 50 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
16 19 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
22 43 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
29 30 2 0 0 0 0
29 32 1 0 0 0 0
29 34 1 0 0 0 0
30 51 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
4.2 InChl
InChI=1S/C22H19F4N7O/c1-11(2)33-20-17(19(27)28-10-29-20)18(32-33)12-3-6-14(7-4-12)30-21(34)31-16-9-13(22(24,25)26)5-8-15(16)23/h3-11H,1-2H3,(H2,27,28,29)(H2,30,31,34)
4.3 InChlKey
CYORWDWRQMVGHN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C2=NC=NC(=C2C(=N1)C3=CC=C(C=C3)NC(=O)NC4=C(C=CC(=C4)C(F)(F)F)F)N
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
