3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
4.5358 2.6457 0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7069 -4.4257 0.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8789 -0.7090 0.1497 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6867 -1.6560 0.6699 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3818 -0.4145 -0.6371 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6289 -2.4579 -0.4437 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9013 1.9266 -1.0419 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4198 0.6891 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8548 1.3697 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5766 0.7109 -1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4481 2.7449 0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1281 2.1245 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6210 -1.1579 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6084 -2.4813 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9014 -2.7389 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4808 -1.1042 -0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6029 -3.2434 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7201 -0.4751 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1460 0.7027 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7564 0.4879 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1404 1.6010 1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2885 2.9844 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9057 2.8766 0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5770 1.2517 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6130 0.7522 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0059 1.4573 1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2439 0.3276 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3805 0.0513 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8328 3.1834 1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6918 3.4296 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3873 2.7956 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0053 2.1136 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3125 -3.6592 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5269 -2.9092 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5436 -1.1935 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4888 -0.1461 -2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9359 -0.5115 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6219 1.4747 2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0826 3.9569 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 3.7585 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 15 2 0 0 0 0
5 13 1 0 0 0 0
5 16 2 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 34 1 0 0 0 0
7 19 1 0 0 0 0
7 22 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
4.2 InChl
InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22)
4.3 InChlKey
BZTIJCSHNVZMES-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCC1N2C3=C(C=N2)C(=O)NC(=N3)CC4=CC=CC=N4
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
