3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-2.3694 2.8262 -0.7027 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2931 -0.4054 -0.9890 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2147 0.3946 -0.9070 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9569 -2.6832 -0.5180 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9392 -0.7710 0.3549 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2649 1.3895 -0.4726 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1564 -1.1286 1.1062 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8114 3.1817 -0.5445 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8157 1.5344 0.5216 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0661 -1.6767 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2610 -1.7120 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5324 0.1226 -1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7278 -0.4053 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3861 0.7007 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7641 -2.9195 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0551 0.1007 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2513 2.0394 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2986 -0.1154 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 -4.0015 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4246 -3.8287 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1714 -0.2641 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5178 1.8301 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0441 2.5719 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0912 0.4173 1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5217 1.0412 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9639 1.7608 1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 -0.6829 -2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2931 0.8782 -2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7884 -3.0383 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4106 -1.1622 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2196 -4.9618 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1198 -4.6632 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9445 3.6180 1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8080 -0.2139 1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5811 2.1756 2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8589 -2.0760 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1183 -0.9959 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4808 3.6709 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0525 3.7264 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5181 0.9480 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0574 2.4813 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 3 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 13 2 0 0 0 0
4 10 1 0 0 0 0
4 20 2 0 0 0 0
5 16 1 0 0 0 0
5 21 2 0 0 0 0
6 16 2 0 0 0 0
6 22 1 0 0 0 0
7 21 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 22 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 25 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 11 2 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
15 29 1 0 0 0 0
17 23 2 0 0 0 0
18 24 1 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 25 1 0 0 0 0
22 25 2 0 0 0 0
23 26 1 0 0 0 0
23 33 1 0 0 0 0
24 26 2 0 0 0 0
24 34 1 0 0 0 0
26 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidine-4,5,6-triamine
4.2 InChl
InChI=1S/C17H15FN8/c18-11-6-2-1-4-9(11)8-26-17-10(5-3-7-22-17)13(25-26)16-23-14(20)12(19)15(21)24-16/h1-7H,8,19H2,(H4,20,21,23,24)
4.3 InChlKey
RCKYXYXLIJBCOE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)CN2C3=C(C=CC=N3)C(=N2)C4=NC(=C(C(=N4)N)N)N)F
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
