3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 0 0 0 0 0 0999 V2000
0.9006 -3.2061 -1.2033 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2246 -1.2093 -0.6362 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3757 0.3234 -0.8638 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1159 0.6822 0.0902 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1208 0.1161 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8648 -0.9268 -1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8923 -1.8937 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8902 1.0757 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2694 -1.0986 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5191 -1.6135 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4248 -0.6742 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5604 2.5157 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2695 -1.0597 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8248 -1.0695 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4174 2.9343 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2271 3.4520 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6735 0.1647 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7811 -2.2488 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1060 -1.9820 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8627 -0.5298 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7286 4.2895 0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9161 4.8071 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5892 0.2001 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6967 -2.2136 1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0618 5.2258 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4254 -2.3548 1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1820 -0.9024 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1008 -0.9891 1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4633 -1.8150 0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5390 -0.3089 -2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3994 -2.0337 -2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7463 -2.6688 -0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9420 2.2170 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9890 3.1386 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2827 1.0980 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4725 -3.2092 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8025 -3.4597 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3116 -2.4097 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6611 0.1805 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4893 4.6156 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4347 5.5362 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9038 1.1535 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0946 -3.1394 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3039 6.2810 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6447 -3.0643 2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9903 -0.4826 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8136 -0.9616 2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4906 -2.1050 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 37 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
4 8 2 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
15 33 1 0 0 0 0
16 22 2 0 0 0 0
16 34 1 0 0 0 0
17 23 1 0 0 0 0
17 35 1 0 0 0 0
18 24 2 0 0 0 0
18 36 1 0 0 0 0
19 26 1 0 0 0 0
19 38 1 0 0 0 0
20 27 2 0 0 0 0
20 39 1 0 0 0 0
21 25 2 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
23 28 2 0 0 0 0
23 42 1 0 0 0 0
24 28 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 29 2 0 0 0 0
26 45 1 0 0 0 0
27 29 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-benzyl-6,8-diphenylimidazo[1,2-a]pyrazin-3-ol
4.2 InChl
InChI=1S/C25H19N3O/c29-25-21(16-18-10-4-1-5-11-18)27-24-23(20-14-8-3-9-15-20)26-22(17-28(24)25)19-12-6-2-7-13-19/h1-15,17,29H,16H2
4.3 InChlKey
ZMJMWAVOTYOMRN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC2=C(N3C=C(N=C(C3=N2)C4=CC=CC=C4)C5=CC=CC=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
