3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 1 0 0 0 0 0999 V2000
6.0429 1.9633 1.6439 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5421 0.6075 -1.5390 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3842 -0.8346 0.5145 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7299 2.6008 -0.7541 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1779 -0.5042 0.4609 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5020 -3.1027 -1.0475 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9733 2.4038 1.0854 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9540 0.3517 1.8979 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5109 -0.3664 -1.8730 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7355 -0.1149 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2553 -1.0315 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4202 1.0807 -1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3044 -0.3554 -3.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5941 1.3254 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0465 0.3268 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3294 0.5178 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6199 -2.3073 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2959 1.4642 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3105 2.5259 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2126 0.5703 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0830 1.3635 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4737 2.7430 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9251 1.7637 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1775 -2.6534 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7348 3.1282 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9878 -0.5238 1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4245 -3.8963 1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0884 -4.3031 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5637 -4.7430 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9444 -1.3477 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6551 1.4162 -2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0475 1.8373 -1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2392 -0.5988 -3.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4499 -1.0927 -3.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0214 0.6249 -3.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9660 3.2991 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5872 -0.1807 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0247 3.6716 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3769 2.9853 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2854 -1.9874 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2480 4.0375 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8399 -1.3569 2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7859 -4.2039 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1734 -4.9252 -1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0303 -5.7159 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 9 1 0 0 0 0
2 16 1 0 0 0 0
2 31 1 0 0 0 0
3 11 1 0 0 0 0
3 15 2 0 0 0 0
4 18 1 0 0 0 0
4 25 1 0 0 0 0
4 39 1 0 0 0 0
5 16 2 0 0 0 0
5 26 1 0 0 0 0
6 17 1 0 0 0 0
6 28 2 0 0 0 0
7 21 1 0 0 0 0
7 25 2 0 0 0 0
8 21 1 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
17 24 2 0 0 0 0
18 21 2 0 0 0 0
19 22 2 0 0 0 0
19 36 1 0 0 0 0
20 23 2 0 0 0 0
20 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
24 27 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
27 29 2 0 0 0 0
27 43 1 0 0 0 0
28 29 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine
4.2 InChl
InChI=1S/C21H16FN7/c1-12(28-21-19-20(25-10-24-19)26-11-27-21)15-8-13-5-6-14(22)9-17(13)29-18(15)16-4-2-3-7-23-16/h2-12H,1H3,(H2,24,25,26,27,28)/t12-/m0/s1
4.3 InChlKey
KWRYMZHCQIOOEB-LBPRGKRZSA-N
4.4 Canonical SMILES
CC(C1=C(N=C2C=C(C=CC2=C1)F)C3=CC=CC=N3)NC4=NC=NC5=C4NC=N5
4.5 lsomeric SMILES
C[C@@H](C1=C(N=C2C=C(C=CC2=C1)F)C3=CC=CC=N3)NC4=NC=NC5=C4NC=N5
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
