3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-8.6742 1.0881 -0.4244 Br 0 0 0 0 0 0 0 0 0 0 0 0
8.9856 0.5472 -0.2131 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7899 0.0789 -0.1192 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4741 -2.0011 0.2929 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6148 -0.2327 -0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8901 -0.9015 0.1425 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8394 1.4947 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6556 -0.6640 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8548 -0.7672 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1013 -1.9535 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5633 2.3345 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2284 -0.3291 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1372 -2.9471 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5081 -1.2293 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6591 3.8221 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2018 -2.5605 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3552 0.4192 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9087 0.1217 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8735 -0.3573 -1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8582 0.4534 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2338 0.5441 0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1986 0.0652 -1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8788 0.5158 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5699 0.6988 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5409 0.2398 -1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9640 0.7307 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9352 0.2718 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6467 0.5172 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0875 1.6958 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8117 1.7467 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 2.1122 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2803 2.0802 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4146 -3.9752 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9791 -3.3022 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9311 4.1156 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4577 4.4047 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6591 4.0860 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5160 -1.5588 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9885 1.1179 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9710 0.7836 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4193 0.1499 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3565 -0.7057 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7495 0.8927 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6867 0.0370 -2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0495 0.8648 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9980 0.0458 -2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5185 0.9211 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4671 0.1051 -2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 28 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 9 2 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 14 2 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
6 38 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 16 2 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
19 22 2 0 0 0 0
19 42 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-bromophenyl)-N-[(4-fluorophenyl)methyl]-3-propylimidazo[4,5-b]pyridin-5-amine
4.2 InChl
InChI=1S/C22H20BrFN4/c1-2-13-28-21(16-5-7-17(23)8-6-16)26-19-11-12-20(27-22(19)28)25-14-15-3-9-18(24)10-4-15/h3-12H,2,13-14H2,1H3,(H,25,27)
4.3 InChlKey
RPNQWWSSADJSGS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN1C2=C(C=CC(=N2)NCC3=CC=C(C=C3)F)N=C1C4=CC=C(C=C4)Br
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
