3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
0.0171 3.7189 -0.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8865 -0.3782 -1.6218 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1753 -0.0326 -1.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7078 1.5914 0.2905 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1662 0.7633 1.1740 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1448 -0.7045 0.9052 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1013 0.5375 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8794 -0.6365 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3863 2.0267 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2409 2.5599 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2150 -1.7942 1.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7205 2.6409 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0470 1.5187 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7299 0.3926 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6303 -2.5729 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8392 1.8309 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1615 0.2798 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6770 1.0474 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0255 1.8718 -1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0001 -2.7085 1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0467 -3.1616 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0822 1.1963 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5898 -0.7421 -0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7014 0.3053 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0497 1.1298 -1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7864 -3.4327 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8328 -3.8857 -1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4310 1.0912 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9386 -0.8474 -1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8876 0.3465 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2027 -4.0214 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8591 0.0693 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3801 -1.4147 2.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9774 -2.4566 2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7310 3.6430 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9577 2.8019 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4841 2.3724 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5407 1.0041 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3784 2.4784 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4694 -2.2536 2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0200 -3.0733 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8061 4.2362 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7691 1.9966 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8850 -1.4632 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3464 -0.3020 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1897 1.1656 -2.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8532 -3.5368 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3782 -4.3454 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1437 1.8075 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2594 -1.6474 -1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8148 -4.5851 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3654 -0.8607 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2925 -0.7947 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 42 1 0 0 0 0
2 30 1 0 0 0 0
2 52 1 0 0 0 0
3 32 1 0 0 0 0
3 53 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 2 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
8 11 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 2 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
18 38 1 0 0 0 0
19 25 2 0 0 0 0
19 39 1 0 0 0 0
20 26 1 0 0 0 0
20 40 1 0 0 0 0
21 27 2 0 0 0 0
21 41 1 0 0 0 0
22 28 1 0 0 0 0
22 43 1 0 0 0 0
23 29 2 0 0 0 0
23 44 1 0 0 0 0
24 30 2 0 0 0 0
24 45 1 0 0 0 0
25 30 1 0 0 0 0
25 46 1 0 0 0 0
26 31 2 0 0 0 0
26 47 1 0 0 0 0
27 31 1 0 0 0 0
27 48 1 0 0 0 0
28 32 2 0 0 0 0
28 49 1 0 0 0 0
29 32 1 0 0 0 0
29 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol
4.2 InChl
InChI=1S/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,30-32H,14-15H2
4.3 InChlKey
LNCOEGVEEQDKGX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC2=NC(=CN3C2=NC(=C3O)CC4=CC=C(C=C4)O)C5=CC=C(C=C5)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
