3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 0 0 0 0 0 0999 V2000
-0.2214 3.7087 -0.4959 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9819 0.0278 -0.9350 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4659 1.5812 0.2629 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4247 0.7314 1.0885 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9043 -0.7076 0.9002 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1491 0.5178 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6302 -0.6521 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6415 1.9968 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4857 2.5433 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0433 -1.8203 1.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9828 2.5996 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8144 1.5219 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 0.3989 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8554 -2.5985 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0768 1.7854 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9394 0.3004 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2297 -2.7468 1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2364 -3.1741 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2254 1.8352 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9296 0.9893 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8382 1.2204 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3993 -0.7117 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9851 -3.4706 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9916 -3.8976 -1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2269 1.0891 -2.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9309 0.2431 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1967 1.1287 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7576 -0.8035 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3660 -4.0460 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6563 0.1167 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0796 0.2931 -1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6643 -1.4519 2.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7125 -2.4798 2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9893 3.6049 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2504 2.7506 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2582 2.3828 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7264 -2.3022 1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8343 -3.0758 -0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5664 2.4517 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8227 0.9389 1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0483 4.2195 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5005 2.0132 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7119 -1.4353 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0554 -3.5846 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5095 -4.3471 -2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3424 1.1276 -3.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5940 -0.3779 0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8922 1.8477 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1031 -1.5960 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9540 -4.6094 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8590 -0.2884 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1216 -0.7288 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 41 1 0 0 0 0
2 30 1 0 0 0 0
2 52 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 7 2 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
7 10 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
17 37 1 0 0 0 0
18 24 2 0 0 0 0
18 38 1 0 0 0 0
19 25 1 0 0 0 0
19 39 1 0 0 0 0
20 26 2 0 0 0 0
20 40 1 0 0 0 0
21 27 1 0 0 0 0
21 42 1 0 0 0 0
22 28 2 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 29 1 0 0 0 0
24 45 1 0 0 0 0
25 31 2 0 0 0 0
25 46 1 0 0 0 0
26 31 1 0 0 0 0
26 47 1 0 0 0 0
27 30 2 0 0 0 0
27 48 1 0 0 0 0
28 30 1 0 0 0 0
28 49 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
2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
4.2 InChl
InChI=1S/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,30-31H,15-16H2
4.3 InChlKey
MGTUVUVRFJVHAL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC2=C(N3C=C(N=C(C3=N2)CC4=CC=CC=C4)C5=CC=C(C=C5)O)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
