3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
1.2517 3.2623 0.4297 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7471 -2.1531 1.2610 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6968 1.9930 0.0962 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0140 0.5272 0.7230 N 0 0 2 0 0 0 0 0 0 0 0 0
1.1271 1.4789 -1.1091 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9116 -0.5466 0.0302 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6539 -2.3751 -0.0507 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1435 0.9616 -0.8166 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9373 -0.1065 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1483 0.4652 -1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6441 2.5798 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4571 1.4784 1.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6365 2.3622 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8175 -0.4914 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4800 1.4491 -1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3483 0.4927 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7720 -1.1688 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8131 0.8350 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6896 -0.7388 -1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5616 -1.4112 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6194 -0.0538 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4961 -1.6278 -0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7663 -2.5324 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9610 -1.2854 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0575 -3.3946 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7761 1.4511 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3483 -0.8066 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2720 -0.6782 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4798 -0.4959 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0604 0.3919 -2.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3000 3.2385 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1099 3.1928 1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8181 0.9468 2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2654 1.9544 2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4283 -0.0306 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1894 -1.2396 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9067 2.4564 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4450 1.2020 -2.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2185 0.3833 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5615 1.7925 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3316 -1.0179 -2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4974 -1.1571 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9796 0.2188 2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7221 -2.5670 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9381 -3.4447 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6905 -3.9596 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6391 -3.2459 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1575 -3.9946 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
6 39 1 0 0 0 0
7 17 2 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
19 22 2 0 0 0 0
19 41 1 0 0 0 0
20 23 2 0 0 0 0
20 42 1 0 0 0 0
21 24 2 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8aR)-7-(1H-imidazol-2-ylmethyl)-2-[(4-methoxyphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
4.2 InChl
InChI=1S/C18H23N5O2/c1-25-16-4-2-14(3-5-16)10-22-12-15-11-21(8-9-23(15)18(22)24)13-17-19-6-7-20-17/h2-7,15H,8-13H2,1H3,(H,19,20)/t15-/m1/s1
4.3 InChlKey
AVWKRWSJWFFSBM-OAHLLOKOSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CN2C[C@H]3CN(CCN3C2=O)CC4=NC=CN4
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
