3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-2.5296 0.4868 -2.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5085 -0.0291 1.3328 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7171 -3.8785 -0.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7059 -2.9671 1.0470 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2477 0.9394 -0.6567 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7045 0.8614 -0.0836 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7149 -0.0701 1.6608 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0944 -0.4688 0.5268 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0936 0.1689 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2861 0.3455 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5548 -1.8230 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6015 1.1289 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2455 0.4789 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9485 1.3491 -1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3261 0.5802 -1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4005 -0.1714 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2904 1.1809 -2.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1344 1.4103 1.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4128 0.4170 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0200 1.9782 -2.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7895 0.0093 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5349 -2.9267 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1908 2.2798 2.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4692 1.2864 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3582 2.2179 1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4359 -0.5539 1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8447 0.7798 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8445 -5.0101 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6555 -0.6895 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7969 -1.7594 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4572 -2.1719 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4980 1.4986 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1417 1.9216 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8748 -0.9263 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4856 -0.5862 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5251 1.4992 -3.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2297 1.4702 2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5402 -0.2925 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3241 2.9474 -2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6707 2.1630 -3.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8941 1.3240 -2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1042 3.0053 2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3784 1.2387 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4495 0.8528 -3.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5681 1.4444 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1807 2.8949 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0471 -1.2831 2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7263 1.3607 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9923 -5.5366 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1972 -4.6932 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0921 -5.6885 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 44 1 0 0 0 0
2 10 2 0 0 0 0
3 22 1 0 0 0 0
3 28 1 0 0 0 0
4 22 2 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 21 1 0 0 0 0
6 27 1 0 0 0 0
6 45 1 0 0 0 0
7 26 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
11 22 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
16 21 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
19 24 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 26 2 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxopyridin-3-yl]-3-phenylpropanoate
4.2 InChl
InChI=1S/C21H23N3O4/c1-14-10-18(25)20(21(27)24(14)9-8-16-12-22-13-23-16)17(11-19(26)28-2)15-6-4-3-5-7-15/h3-7,10,12-13,17,25H,8-9,11H2,1-2H3,(H,22,23)
4.3 InChlKey
COHAGXFEWZYSBM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=O)N1CCC2=CN=CN2)C(CC(=O)OC)C3=CC=CC=C3)O
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
