3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-0.6046 -1.0585 -2.6886 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0713 -0.3202 -2.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2044 -0.0601 -0.3620 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5137 1.5850 0.9849 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8845 0.1580 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5425 0.8340 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4849 1.1711 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0978 -0.9732 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8839 0.7928 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8277 1.7412 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7659 -0.0881 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1290 -0.5491 -1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3597 -1.0080 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5687 1.6877 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3652 2.3499 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3704 -0.7713 -1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1874 -0.1812 1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9153 -1.5159 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8475 2.2430 1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6441 2.9053 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3851 2.8517 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1548 -2.5148 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1901 -1.2194 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6692 -3.2174 1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7046 -1.9217 1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9442 -2.9207 1.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7599 -1.6447 -1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1728 1.4803 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0821 -1.7096 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1662 1.2140 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8010 2.4125 -1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8758 0.0192 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4060 0.5407 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3995 -1.1810 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4253 2.1997 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0621 3.3805 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3810 3.2835 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1640 -2.7724 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7965 -0.4460 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0782 -3.9968 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6973 -1.6908 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3450 -3.4678 2.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 16 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 7 2 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
8 13 2 0 0 0 0
8 27 1 0 0 0 0
9 11 2 0 0 0 0
9 28 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 16 1 0 0 0 0
13 29 1 0 0 0 0
14 19 1 0 0 0 0
14 30 1 0 0 0 0
15 20 2 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
24 40 1 0 0 0 0
25 26 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(7-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-phenylethane-1,2-dione
4.2 InChl
InChI=1S/C22H16N2O2/c1-15-12-13-24-18(14-15)23-19(16-8-4-2-5-9-16)20(24)22(26)21(25)17-10-6-3-7-11-17/h2-14H,1H3
4.3 InChlKey
AHNNWZOVCRQAAH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=NC(=C(N2C=C1)C(=O)C(=O)C3=CC=CC=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
