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
8.7859 1.1435 1.4761 F 0 0 0 0 0 0 0 0 0 0 0 0
9.8352 0.0261 -0.0583 F 0 0 0 0 0 0 0 0 0 0 0 0
8.8121 -1.0298 1.5438 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2828 -0.1706 -1.4142 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0212 -1.0611 -0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7311 -1.4097 0.1251 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3874 0.9249 -0.2638 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0430 2.9587 -0.1817 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6720 2.9276 0.0908 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4959 -0.1041 0.7917 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7702 -0.0765 0.3880 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0317 -2.0890 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2171 0.2862 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9644 0.8612 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0927 -0.2347 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1037 -2.9089 1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8156 -2.9984 -1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6612 -0.2016 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8992 2.2500 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1053 -0.1429 1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8314 -0.2275 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1100 -0.1357 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7197 -0.1099 1.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4458 -0.1945 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1995 2.2621 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4995 -0.1222 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0323 -0.0765 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4442 -0.0257 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2003 -0.0268 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1081 -0.1253 -1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5201 -0.0744 -1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3521 -0.1241 -2.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6932 0.0294 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9985 -1.5876 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1795 -3.4707 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9300 -3.6263 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2667 -2.2583 2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8804 -3.5638 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7723 -2.4118 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6360 -3.7175 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7385 -0.1214 2.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2504 -0.2726 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3002 -0.0642 2.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1269 -0.2176 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0958 2.8602 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6693 3.9382 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8036 2.4266 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8257 -0.0622 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7969 -0.0389 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1451 0.0118 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2524 -0.1651 -2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4795 -0.0740 -2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4123 -0.1619 -3.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 33 1 0 0 0 0
3 33 1 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 15 2 0 0 0 0
7 13 2 0 0 0 0
7 25 1 0 0 0 0
8 19 1 0 0 0 0
8 25 2 0 0 0 0
9 19 1 0 0 0 0
9 46 1 0 0 0 0
9 47 1 0 0 0 0
10 22 1 0 0 0 0
10 26 1 0 0 0 0
10 48 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 49 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 19 2 0 0 0 0
15 18 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
21 24 2 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
27 29 1 0 0 0 0
27 30 2 0 0 0 0
28 29 2 0 0 0 0
28 31 1 0 0 0 0
28 33 1 0 0 0 0
29 50 1 0 0 0 0
30 32 1 0 0 0 0
30 51 1 0 0 0 0
31 32 2 0 0 0 0
31 52 1 0 0 0 0
32 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-[3-(trifluoromethyl)phenyl]urea
4.2 InChl
InChI=1S/C22H20F3N7O/c1-12(2)32-20-17(19(26)27-11-28-20)18(31-32)13-6-8-15(9-7-13)29-21(33)30-16-5-3-4-14(10-16)22(23,24)25/h3-12H,1-2H3,(H2,26,27,28)(H2,29,30,33)
4.3 InChlKey
LEERPLGXOHLQPF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C2=NC=NC(=C2C(=N1)C3=CC=C(C=C3)NC(=O)NC4=CC=CC(=C4)C(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
