3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 72 0 0 0 0 0 0 0999 V2000
-4.8506 4.3223 0.1341 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.5461 -5.1131 -0.4220 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1900 1.6261 -0.1627 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5578 -0.8264 -0.6863 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7971 -0.8873 -0.0604 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1309 -2.5276 0.0915 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1197 1.7062 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0794 3.5554 0.3230 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7884 5.1011 0.4467 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6837 -3.9256 -1.1305 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1159 0.5238 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5114 1.2426 -1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3553 -0.3682 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7386 0.3287 -1.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4184 2.7762 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7126 -1.7201 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6923 -2.3347 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9627 -0.4396 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0165 -2.9002 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2455 -1.0654 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0303 2.7227 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6365 -0.1073 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3722 -3.1172 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9777 4.0423 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2580 3.8615 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3808 -3.1180 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1274 2.2535 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3230 1.4484 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6709 1.2216 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4455 -0.6582 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5142 1.9995 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2888 0.1196 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1404 5.1355 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6934 -3.7340 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1514 -4.9867 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0997 -6.1572 1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0522 0.9165 1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2189 -0.0794 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6481 0.7323 -1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7182 2.1293 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2098 -1.2176 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2332 0.1869 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6321 0.9002 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8818 -0.0078 -2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0559 -1.8034 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5695 -1.3339 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4268 -2.8298 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9126 -2.5657 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0762 0.6502 0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8273 -0.7223 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9266 -3.9921 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1931 -2.5397 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4611 -0.6458 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0751 -0.7852 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3338 0.7337 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2059 -2.8697 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6453 -2.7745 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3074 -4.2111 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5855 1.6649 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3864 -1.6838 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5614 3.0314 -0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3813 -0.3354 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5523 6.1350 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2374 -3.3290 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5806 -7.0188 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0626 -6.4232 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6131 -5.9605 2.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 10 1 0 0 0 0
2 35 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 22 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 26 1 0 0 0 0
7 21 1 0 0 0 0
7 27 1 0 0 0 0
7 55 1 0 0 0 0
8 25 1 0 0 0 0
8 27 2 0 0 0 0
9 25 2 0 0 0 0
9 33 1 0 0 0 0
10 23 2 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 21 2 0 0 0 0
15 24 1 0 0 0 0
16 23 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 25 1 0 0 0 0
22 29 2 0 0 0 0
22 30 1 0 0 0 0
23 34 1 0 0 0 0
24 33 2 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 59 1 0 0 0 0
30 32 2 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
34 35 2 0 0 0 0
34 64 1 0 0 0 0
35 36 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[4-[6-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
4.2 InChl
InChI=1S/C26H31BrN8O/c1-18-15-20(31-36-18)17-33-9-13-35(14-10-33)24-22(27)16-28-26-23(24)29-25(30-26)19-3-5-21(6-4-19)34-11-7-32(2)8-12-34/h3-6,15-16H,7-14,17H2,1-2H3,(H,28,29,30)
4.3 InChlKey
GFLQCBTXTRCREJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NO1)CN2CCN(CC2)C3=C4C(=NC=C3Br)N=C(N4)C5=CC=C(C=C5)N6CCN(CC6)C
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
