3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 0 0 0 0 0 0999 V2000
2.8346 -3.8506 -1.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1318 -0.5006 2.3773 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6110 -0.3661 0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3305 -1.5557 0.3019 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8424 1.4668 0.1626 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4734 2.9129 -0.3359 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9435 -1.8733 -0.0676 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2361 -2.5747 0.1306 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4419 -1.5016 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4857 -2.8939 0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5476 -2.5590 -1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5809 -3.8842 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1635 -0.4583 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0191 0.8705 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1720 2.7103 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4884 1.7466 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5386 0.9863 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0029 1.7772 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8675 1.2343 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0965 3.5203 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1678 3.0654 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0942 -0.1476 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9245 2.1348 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4149 -0.6056 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4326 0.3197 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2477 1.6944 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2331 -1.6680 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1950 -0.5144 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4928 -1.7078 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5369 -3.1710 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2762 -2.8930 1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4869 -2.3292 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7244 -2.5998 -2.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7792 -4.9007 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5221 -3.6648 0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4295 0.0086 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0686 1.6716 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3089 4.4941 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9716 3.6869 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3043 -0.8717 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7498 3.2053 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0718 2.3817 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0624 -3.5702 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2040 -2.2970 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 2 0 0 0 0
3 25 1 0 0 0 0
3 27 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 15 2 0 0 0 0
6 18 1 0 0 0 0
7 24 1 0 0 0 0
7 27 2 0 0 0 0
8 27 1 0 0 0 0
8 43 1 0 0 0 0
8 44 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 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 18 2 0 0 0 0
15 20 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 26 2 0 0 0 0
23 41 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-morpholin-4-ylmethanone
4.2 InChl
InChI=1S/C19H17N5O3/c20-19-22-14-9-12(1-3-16(14)27-19)13-2-4-17-21-10-15(24(17)11-13)18(25)23-5-7-26-8-6-23/h1-4,9-11H,5-8H2,(H2,20,22)
4.3 InChlKey
BLGWHBSBBJNKJO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C(=O)C2=CN=C3N2C=C(C=C3)C4=CC5=C(C=C4)OC(=N5)N
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
