3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-2.1753 -3.4830 0.2522 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 0.2339 0.2019 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6356 -1.7780 0.2064 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5972 1.5687 0.3484 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1275 -1.6605 -0.1365 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3890 1.7922 -0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5404 -1.4699 -0.4415 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3639 0.8162 -0.3645 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8548 0.1423 0.5796 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5667 0.3464 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4229 0.5159 0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9520 -1.3343 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0968 0.3733 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4494 -0.4272 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7217 1.7338 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9055 -2.2933 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7207 0.5213 -2.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5912 1.4980 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2695 3.0895 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9924 -0.3213 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1327 0.4526 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3741 -0.1317 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3753 -2.1454 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7384 1.9606 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3064 0.7667 1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2419 1.2954 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2656 -0.4362 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9475 -1.7493 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7920 -1.3775 2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4532 -0.5776 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1325 -2.3826 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4061 -0.2962 -2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8142 0.4974 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4279 1.4668 -2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6811 1.5944 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3532 1.3052 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1540 2.4615 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4999 3.7978 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6910 3.4541 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0635 3.0957 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7111 2.5277 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4473 -3.2233 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1976 2.9387 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 4 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
3 31 1 0 0 0 0
4 15 2 0 0 0 0
5 20 2 0 0 0 0
5 23 1 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
6 41 1 0 0 0 0
7 22 1 0 0 0 0
7 23 2 0 0 0 0
8 22 1 0 0 0 0
8 24 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
15 19 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methyl-4-(2-methylpropyl)-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
4.2 InChl
InChI=1S/C16H19N7O/c1-8(2)4-10-5-11(24)21-15-12(10)9(3)22-23(15)16-13-14(18-6-17-13)19-7-20-16/h6-8,10H,4-5H2,1-3H3,(H,21,24)(H,17,18,19,20)
4.3 InChlKey
MWTLAIMVVDBFCY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C2=C1C(CC(=O)N2)CC(C)C)C3=NC=NC4=C3NC=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
