3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
5.4894 -1.4326 -1.4466 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9299 1.6352 0.0977 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0707 3.8571 0.2638 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6939 1.3550 0.1766 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5001 -1.7151 0.8548 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3584 2.0897 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5285 1.2531 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7416 2.7330 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4857 0.3702 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8350 0.2561 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2455 3.4612 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7827 0.2826 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4064 1.4148 -1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1617 2.5445 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4593 -1.0831 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7919 -0.3647 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9143 -0.5264 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5380 0.6060 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1636 -2.0539 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3444 -1.3740 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9734 -1.2057 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7528 -3.3157 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9338 -2.6357 -1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6378 -3.6064 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6815 -2.5453 0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8187 -0.4777 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0444 4.1892 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1119 0.1418 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2238 2.1653 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8174 3.4256 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0588 -1.2882 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2117 0.7510 -2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4806 -1.8449 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5840 -0.6302 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5236 -4.0712 1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6225 -2.8626 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0967 -4.5888 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1034 -1.4351 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5915 -3.2135 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5511 -1.8958 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7892 -3.1274 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 8 2 0 0 0 0
3 11 1 0 0 0 0
4 10 1 0 0 0 0
4 14 2 0 0 0 0
5 21 1 0 0 0 0
5 25 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 26 1 0 0 0 0
10 15 1 0 0 0 0
11 27 1 0 0 0 0
12 17 1 0 0 0 0
12 28 1 0 0 0 0
13 18 2 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 22 1 0 0 0 0
19 33 1 0 0 0 0
20 23 2 0 0 0 0
20 34 1 0 0 0 0
22 24 2 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-methyl-4-(6-phenylimidazo[1,2-a]pyrazin-3-yl)benzamide
4.2 InChl
InChI=1S/C20H16N4O/c1-21-20(25)16-9-7-15(8-10-16)18-11-23-19-12-22-17(13-24(18)19)14-5-3-2-4-6-14/h2-13H,1H3,(H,21,25)
4.3 InChlKey
LCRTUEXVVKVKBD-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)C1=CC=C(C=C1)C2=CN=C3N2C=C(N=C3)C4=CC=CC=C4
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
