3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 0 0 0 0 0 0999 V2000
-6.2888 2.7820 -1.3615 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4488 -0.9553 1.7744 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4023 0.4142 -0.1181 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8621 -1.7137 -0.1678 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5405 -3.1503 -0.5126 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2954 5.8150 0.4913 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7296 0.9211 -1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7822 0.8713 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9040 2.4315 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8618 2.3831 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8607 -0.4853 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4735 -0.9267 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5526 -2.2151 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8400 -1.7689 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0107 -0.9653 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5459 -1.3004 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2374 -3.0390 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2053 -2.0599 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4251 -0.2146 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8886 -2.4809 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1083 -0.6358 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9217 -3.6217 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1976 -4.0103 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0717 0.4696 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0245 -1.8698 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5856 1.2571 -1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6167 1.0680 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6443 2.6431 -0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6755 2.4539 1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1891 3.2416 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2478 4.6616 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6690 0.6639 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2130 0.4280 -2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3634 0.3806 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1923 0.5618 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3634 2.9507 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5101 2.7893 -2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9067 2.7081 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3420 2.8966 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3808 -0.2351 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0150 -2.6193 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6243 0.6662 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7158 -3.3562 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3259 -0.0679 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1450 -4.3789 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4462 -5.0573 -0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0823 -1.6688 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9423 0.8084 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2220 0.4720 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0466 3.2438 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3187 2.9057 2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 11 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 17 2 0 0 0 0
5 25 1 0 0 0 0
6 31 3 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
13 22 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 24 1 0 0 0 0
15 25 2 0 0 0 0
16 40 1 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[6-[4-(morpholine-4-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile
4.2 InChl
InChI=1S/C25H20N4O2/c26-15-18-1-3-20(4-2-18)23-16-27-24-10-9-22(17-29(23)24)19-5-7-21(8-6-19)25(30)28-11-13-31-14-12-28/h1-10,16-17H,11-14H2
4.3 InChlKey
FWRFPHJSGLYXTD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C(=O)C2=CC=C(C=C2)C3=CN4C(=NC=C4C5=CC=C(C=C5)C#N)C=C3
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
