3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
1.1997 -5.0702 0.8056 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8238 -0.2097 -0.0531 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.2092 1.1752 0.4620 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1831 -0.3923 -0.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3119 -0.1294 -0.9853 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1587 0.5580 -0.8976 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1979 -2.3358 -0.5412 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8750 -0.9301 0.3372 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4160 1.2969 -0.4609 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9610 1.0732 0.5134 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0478 -1.5152 1.0753 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1333 2.9266 -0.5211 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8930 -1.5956 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2113 -1.4229 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4946 0.5275 -1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2990 -0.3387 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1573 1.4270 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0727 0.0296 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5112 -2.8540 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4930 -3.8438 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3027 1.0000 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6227 2.6878 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7808 -3.5354 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6301 0.7162 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1525 -0.5511 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7076 1.6077 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9137 1.8339 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2336 3.5218 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3792 3.0949 1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1138 0.5246 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4822 0.7234 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1995 1.1092 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1898 -0.2377 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4972 -3.0787 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 3.0367 -0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5553 -4.2971 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8055 1.5012 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8181 4.5040 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8551 3.7442 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0954 2.0117 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6677 -2.4354 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8085 -1.1906 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4368 3.5582 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0996 3.0688 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2578 1.3257 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6357 -0.3261 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5510 0.8613 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
3 30 1 0 0 0 0
3 31 1 0 0 0 0
4 30 2 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 16 2 0 0 0 0
7 14 1 0 0 0 0
7 23 2 0 0 0 0
8 18 1 0 0 0 0
8 25 2 0 0 0 0
9 18 2 0 0 0 0
9 26 1 0 0 0 0
10 24 1 0 0 0 0
10 30 1 0 0 0 0
10 40 1 0 0 0 0
11 25 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 26 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
17 21 1 0 0 0 0
17 22 2 0 0 0 0
19 20 2 0 0 0 0
19 34 1 0 0 0 0
20 23 1 0 0 0 0
21 27 2 0 0 0 0
22 28 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
27 29 1 0 0 0 0
27 37 1 0 0 0 0
28 29 2 0 0 0 0
28 38 1 0 0 0 0
29 39 1 0 0 0 0
31 45 1 0 0 0 0
31 46 1 0 0 0 0
31 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl N-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
4.2 InChl
InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
4.3 InChlKey
QZFHIXARHDBPBY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)NC1=C(N=C(N=C1N)C2=NN(C3=C2C=C(C=N3)F)CC4=CC=CC=C4F)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
