3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 45 0 0 0 0 0 0 0999 V2000
-2.1911 -0.1820 0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0154 -0.8261 -0.0825 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0583 2.0727 0.2003 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2728 3.7332 0.1287 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0304 3.1424 -0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1762 -0.5211 -1.7232 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2249 -1.0015 -0.5507 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4745 -0.9792 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5554 -1.9620 1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7081 -1.8296 -1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6730 -3.3504 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3774 -3.0978 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0671 1.1748 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7118 1.4379 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1185 0.1658 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2776 -0.1390 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3237 2.7733 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0612 -0.3397 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5627 3.3290 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8741 -0.2396 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4213 -0.6348 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8879 -0.7056 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5302 -0.8996 1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6259 -1.1211 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2719 -0.2326 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4603 -1.7470 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7034 -1.8950 1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7667 -2.0839 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3338 -1.3056 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2231 -4.0449 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6744 -3.7669 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2680 -3.9329 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4472 -2.9235 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6422 -0.2713 1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2900 -0.0880 -2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2964 4.1227 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7597 2.4500 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2691 4.1248 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5321 -0.9263 2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8232 -1.1138 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6541 -1.3533 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 15 2 0 0 0 0
3 13 2 0 0 0 0
3 19 1 0 0 0 0
4 17 1 0 0 0 0
4 19 2 0 0 0 0
5 17 1 0 0 0 0
5 37 1 0 0 0 0
5 38 1 0 0 0 0
6 20 1 0 0 0 0
6 22 2 0 0 0 0
7 22 1 0 0 0 0
7 24 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 16 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 36 1 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
23 39 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)
4.3 InChlKey
NVRXTLZYXZNATH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CN=C5C(=C4)C=CN5)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
