3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-2.5173 -3.8928 -0.3657 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4985 1.6761 0.7178 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2340 3.0235 -1.3428 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9746 -2.9977 0.3877 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4709 5.2012 -0.9725 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8016 0.5824 -0.1939 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5367 -2.1888 -0.5334 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6964 -0.1350 -0.4493 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2824 -1.5765 -0.1584 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1741 -0.3333 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7449 0.1630 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7970 -0.8468 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 0.5266 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2622 -0.7040 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6872 -1.0615 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8555 -0.8158 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1876 0.6522 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1840 -2.3425 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1689 -1.3739 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3197 1.7856 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7437 1.0987 1.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9200 2.9238 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4808 -2.2083 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1362 -1.0850 -0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3101 2.7884 0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7748 4.1294 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7596 -2.7542 1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4150 -1.6307 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7266 -2.4653 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0182 3.9806 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5456 2.5410 1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9154 -2.6606 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1835 0.4942 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8347 -1.1073 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1135 0.9724 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6981 -0.6511 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2355 1.4875 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8183 -0.1498 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3726 1.4169 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2172 -2.9344 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7400 0.2742 2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7754 1.4459 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1523 1.9209 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7391 -2.4430 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9112 -0.4419 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9968 -3.4032 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1174 -1.3660 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6595 4.8464 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2798 2.2147 2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1676 3.4378 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1494 1.7567 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2934 3.9383 -1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8533 -3.1695 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5971 -3.0313 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1280 -1.5862 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
3 52 1 0 0 0 0
4 29 1 0 0 0 0
4 32 1 0 0 0 0
5 26 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 39 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 40 1 0 0 0 0
8 12 2 0 0 0 0
8 15 1 0 0 0 0
9 14 2 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 17 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
13 16 2 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 22 2 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 44 1 0 0 0 0
24 28 2 0 0 0 0
24 45 1 0 0 0 0
25 30 2 0 0 0 0
25 31 1 0 0 0 0
26 30 1 0 0 0 0
27 29 2 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(2-butyl-5-chloro-1H-imidazol-4-yl)-4-(4-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
4.2 InChl
InChI=1S/C23H23ClN4O4/c1-4-5-6-16-25-19(22(24)26-16)23-27-17(13-7-9-14(31-3)10-8-13)18(28-23)21-20(30)15(29)11-12(2)32-21/h7-11,30H,4-6H2,1-3H3,(H,25,26)(H,27,28)
4.3 InChlKey
LKPDAVKDQJGVJP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=NC(=C(N1)Cl)C2=NC(=C(N2)C3=C(C(=O)C=C(O3)C)O)C4=CC=C(C=C4)OC
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
