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
2.8322 1.3265 0.8553 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4510 -2.6845 0.8749 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6377 1.7535 -0.9153 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1945 3.3697 -0.6927 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9345 -0.5281 -0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4321 -3.7224 -0.4767 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2669 5.1796 -0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6718 0.9019 0.1758 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5219 -1.2921 -0.1332 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6648 0.6202 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7322 -0.7397 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3444 -0.2767 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7856 -0.3415 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9383 -1.5032 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6298 1.7222 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5295 0.7466 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4352 -1.4922 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3763 2.9839 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1993 -2.5260 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8515 -1.2260 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8287 -1.5549 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9229 0.6840 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5724 -0.4669 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8282 2.2674 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4301 4.0099 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3732 -3.2718 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0256 -1.9717 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2863 -2.9947 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6947 3.5567 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0704 1.7160 1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6168 -3.7504 1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8963 2.8904 -1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3224 -3.3858 -1.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0853 1.8132 0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9883 1.6158 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8118 -2.3090 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4988 -2.7545 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 -0.4370 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5712 -4.0671 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6907 -1.7043 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4798 4.2869 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8434 1.2877 2.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8394 2.4832 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4904 0.9267 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2612 4.3210 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2051 -1.3976 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9891 -4.1416 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0338 -3.4628 2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2778 -4.5665 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3150 3.3342 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2808 2.6584 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6237 3.6455 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1797 -4.0633 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7104 -2.3672 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8613 -3.5532 -2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 24 1 0 0 0 0
2 21 1 0 0 0 0
2 31 1 0 0 0 0
3 22 1 0 0 0 0
3 32 1 0 0 0 0
4 18 1 0 0 0 0
4 45 1 0 0 0 0
5 23 1 0 0 0 0
5 46 1 0 0 0 0
6 28 1 0 0 0 0
6 33 1 0 0 0 0
7 25 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 18 2 0 0 0 0
16 22 1 0 0 0 0
16 35 1 0 0 0 0
17 21 2 0 0 0 0
17 36 1 0 0 0 0
18 25 1 0 0 0 0
19 26 1 0 0 0 0
19 37 1 0 0 0 0
20 27 2 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
24 29 2 0 0 0 0
24 30 1 0 0 0 0
25 29 1 0 0 0 0
26 28 2 0 0 0 0
26 39 1 0 0 0 0
27 28 1 0 0 0 0
27 40 1 0 0 0 0
29 41 1 0 0 0 0
30 42 1 0 0 0 0
30 43 1 0 0 0 0
30 44 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-2-[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one
4.2 InChl
InChI=1S/C24H22N2O7/c1-12-9-16(27)21(28)23(33-12)20-19(13-5-7-15(30-2)8-6-13)25-24(26-20)14-10-17(31-3)22(29)18(11-14)32-4/h5-11,28-29H,1-4H3,(H,25,26)
4.3 InChlKey
HXDYDMOWHREHIG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)C(=C(O1)C2=C(N=C(N2)C3=CC(=C(C(=C3)OC)O)OC)C4=CC=C(C=C4)OC)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
