3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 59 0 0 0 0 0 0 0999 V2000
-5.9715 -3.0226 0.4623 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.1857 -1.6889 2.5195 F 0 0 0 0 0 0 0 0 0 0 0 0
6.9381 -2.9979 2.0578 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4506 5.3338 0.6866 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 2.7149 -0.2468 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2009 -1.3993 -0.4612 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1720 0.7909 -0.2514 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0605 0.8193 -1.2372 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0179 -1.0981 -2.2513 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5696 -2.4887 -1.5203 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4610 0.6155 -0.6929 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9623 -1.5037 -1.1370 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3741 3.4330 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5653 3.1958 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1165 4.9357 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 4.7109 0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0005 1.3678 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1927 -0.4945 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1907 -1.1895 -1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0301 -0.4844 -1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2549 -0.4174 -2.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2292 -0.4714 -1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7798 -2.5816 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4297 -1.1756 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4067 0.2610 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7035 -1.0660 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0811 -2.2195 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0097 0.0924 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0097 0.9658 1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6558 -1.7462 0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9553 0.2735 2.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3125 -1.9955 1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2409 0.3165 0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2741 -1.0585 1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8924 -0.7275 1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1414 3.1771 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7493 3.1648 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5661 2.7625 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 2.9184 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0590 5.4772 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5528 5.2344 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1367 5.0861 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4005 5.0079 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6910 -0.9308 -3.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0649 0.6109 -2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9271 -2.0793 -2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3841 -3.4791 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0150 1.5201 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6518 -3.2154 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5688 0.9250 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7603 1.9994 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4512 0.7823 2.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6982 1.3008 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8522 -0.5539 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 34 1 0 0 0 0
3 32 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 17 1 0 0 0 0
7 18 2 0 0 0 0
8 17 2 0 0 0 0
8 20 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 46 1 0 0 0 0
10 19 1 0 0 0 0
10 23 2 0 0 0 0
11 22 1 0 0 0 0
11 25 1 0 0 0 0
11 48 1 0 0 0 0
12 22 2 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
23 47 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 26 2 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
27 32 1 0 0 0 0
27 49 1 0 0 0 0
28 33 2 0 0 0 0
28 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 34 2 0 0 0 0
31 34 1 0 0 0 0
31 52 1 0 0 0 0
32 35 2 0 0 0 0
33 35 1 0 0 0 0
33 53 1 0 0 0 0
35 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine
4.2 InChl
InChI=1S/C23H19F3N8O/c24-13-2-1-3-14(10-13)34-12-28-20-21(31-23(32-22(20)34)33-6-8-35-9-7-33)27-11-17-29-16-5-4-15(25)18(26)19(16)30-17/h1-5,10,12H,6-9,11H2,(H,29,30)(H,27,31,32)
4.3 InChlKey
CEBMEQPREMCWOL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=NC(=C3C(=N2)N(C=N3)C4=CC(=CC=C4)F)NCC5=NC6=C(N5)C=CC(=C6F)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
