3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
6.7452 -1.4096 -1.1616 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9389 1.8489 -1.3240 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2881 0.9326 0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2821 -0.8747 0.5582 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7395 -1.1210 1.1981 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1470 -2.2505 -1.4666 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3285 0.0539 1.3939 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3607 -1.9904 -1.4960 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4918 -0.4666 0.3936 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4433 -0.2142 1.5210 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9457 -0.1323 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4035 -0.9946 2.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5305 0.9570 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4290 -0.1810 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0039 -1.1591 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4243 2.0662 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6635 -0.7367 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4336 -1.3957 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6922 -0.2608 -0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8606 -2.2259 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4918 2.0669 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5151 3.1474 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5354 -1.3290 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1209 -2.3106 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8137 -1.2499 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3308 3.1667 -1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3239 4.2471 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2469 4.2567 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3326 -2.5791 -2.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6757 0.1384 1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8097 0.7943 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8558 -1.5232 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1593 -2.0526 2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3797 -0.9696 3.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3296 -0.5749 3.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0368 0.4961 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5480 -3.0020 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 1.2220 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2305 3.1480 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7774 -3.1428 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2300 -2.5818 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0499 3.1736 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2590 5.0957 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9005 5.1128 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3756 -3.2488 -2.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1646 0.7800 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 13 2 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
4 32 1 0 0 0 0
5 11 2 0 0 0 0
5 15 1 0 0 0 0
6 18 1 0 0 0 0
6 29 1 0 0 0 0
6 41 1 0 0 0 0
7 17 2 0 0 0 0
7 30 1 0 0 0 0
8 25 1 0 0 0 0
8 29 2 0 0 0 0
9 25 1 0 0 0 0
9 30 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
18 25 2 0 0 0 0
19 23 2 0 0 0 0
19 36 1 0 0 0 0
20 24 2 0 0 0 0
20 37 1 0 0 0 0
21 26 1 0 0 0 0
21 38 1 0 0 0 0
22 27 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
24 40 1 0 0 0 0
26 28 2 0 0 0 0
26 42 1 0 0 0 0
27 28 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
4.2 InChl
InChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1
4.3 InChlKey
DOCINCLJNAXZQF-LBPRGKRZSA-N
4.4 Canonical SMILES
CC(C1=NC2=C(C=C(C=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5
4.5 lsomeric SMILES
C[C@@H](C1=NC2=C(C=C(C=C2)F)C(=O)N1C3=CC=CC=C3)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
