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
-0.3647 3.6383 -0.3341 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1402 1.2578 0.3341 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4549 1.5219 0.3167 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3568 0.5508 1.1844 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0268 -0.7140 0.8101 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0825 0.4084 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7644 -0.7318 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6545 1.8207 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5488 2.4417 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1758 -1.9545 1.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7910 1.5401 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0194 2.3536 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5403 0.4415 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6384 -2.7365 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9706 0.4259 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0105 1.8373 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9951 -2.9589 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0392 -3.2415 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8458 1.3696 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4433 -0.5325 -1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0145 1.8281 -1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7524 -3.6866 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7964 -3.9692 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2244 1.2029 -1.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1937 1.3549 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7911 -0.5472 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1531 -4.1917 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8735 0.8746 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6664 0.3965 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4272 -1.6469 2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -2.5911 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1723 2.4386 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3964 2.1043 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0176 3.4488 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4762 -2.5704 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0181 -3.0850 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2197 4.1016 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4982 2.1213 1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7744 -1.2737 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2437 2.2224 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8089 -3.8593 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3294 -4.3640 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5791 1.0151 -2.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8756 2.0889 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1592 -1.2931 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7427 -4.7584 -1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8136 0.3913 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7159 0.3849 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 37 1 0 0 0 0
2 16 1 0 0 0 0
2 28 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 11 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 12 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 2 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 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
17 22 1 0 0 0 0
17 35 1 0 0 0 0
18 23 2 0 0 0 0
18 36 1 0 0 0 0
19 25 1 0 0 0 0
19 38 1 0 0 0 0
20 26 2 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 27 2 0 0 0 0
22 41 1 0 0 0 0
23 27 1 0 0 0 0
23 42 1 0 0 0 0
24 28 2 0 0 0 0
24 43 1 0 0 0 0
25 29 2 0 0 0 0
25 44 1 0 0 0 0
26 29 1 0 0 0 0
26 45 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
8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-ol
4.2 InChl
InChI=1S/C24H19N3O2/c28-24-21(15-19-12-7-13-29-19)26-23-20(14-17-8-3-1-4-9-17)25-22(16-27(23)24)18-10-5-2-6-11-18/h1-13,16,28H,14-15H2
4.3 InChlKey
HTBLMRUZSCCOLL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC2=NC(=CN3C2=NC(=C3O)CC4=CC=CO4)C5=CC=CC=C5
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
