3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
2.7312 2.7084 -0.1117 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4430 0.3683 -0.1798 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6242 1.6823 -0.2767 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0949 1.1741 0.2322 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.7908 -2.1153 -0.6870 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1134 0.3406 -0.4653 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8051 -0.0890 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3177 -0.5508 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0993 0.1019 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2378 -0.8585 -1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9700 -0.9392 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0222 1.7134 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2945 2.8012 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5199 2.4948 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6586 -1.3997 -1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3918 -1.4786 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8217 -2.2437 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2856 0.9223 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1625 -0.1409 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9668 0.1574 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1713 -1.4253 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7556 -0.8559 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9956 -2.3679 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1690 0.2517 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4469 0.7965 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2412 -1.0102 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4344 -1.3295 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5129 -0.8794 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7911 0.0662 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5637 -1.7023 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1757 -0.2081 -2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7154 -0.3486 2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2858 -1.7963 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5885 2.9531 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2174 3.7057 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2356 2.5299 1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2623 3.2842 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3663 -0.5620 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9105 -2.0006 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4576 -2.1347 2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0832 -0.6448 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8668 -2.5572 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2213 -3.1571 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0263 0.6745 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9004 1.8311 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9844 1.1485 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5570 -1.6936 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4009 -0.6746 -2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0389 -3.3842 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 18 1 0 0 0 0
5 22 2 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 23 2 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8aR)-2-cyclohexyl-7-(pyridin-4-ylmethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
4.2 InChl
InChI=1S/C18H26N4O/c23-18-21-11-10-20(12-15-6-8-19-9-7-15)13-17(21)14-22(18)16-4-2-1-3-5-16/h6-9,16-17H,1-5,10-14H2/t17-/m1/s1
4.3 InChlKey
PANAKFLKBDMIDW-QGZVFWFLSA-N
4.4 Canonical SMILES
C1CCC(CC1)N2C[C@H]3CN(CCN3C2=O)CC4=CC=NC=C4
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
