3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
2.0187 3.3675 0.1536 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9721 -2.3854 1.3791 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0566 2.2803 -0.0195 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4885 1.1216 0.7894 N 0 0 2 0 0 0 0 0 0 0 0 0
1.6683 1.4765 -1.2123 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2287 -1.7095 0.4322 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6326 1.2231 -0.8240 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5058 0.3133 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5823 0.5413 -1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9111 3.0411 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8088 2.0943 1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2995 2.4893 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3688 0.2551 1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9949 1.2628 -1.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7862 0.2941 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4151 -0.4017 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9848 -1.0107 -1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3222 0.6984 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4965 0.3432 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7197 -1.9111 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0570 -0.2018 1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1740 -2.2962 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4478 -0.2953 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2558 -1.5067 0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2909 -1.6401 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9733 -3.7399 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1368 -3.7034 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2359 1.7062 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0055 -0.4019 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8813 -0.2634 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8282 -0.4088 -0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4537 0.3809 -2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5155 3.7094 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2957 3.6588 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2043 1.5658 2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5475 2.6992 2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7989 -0.5016 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9032 0.8385 2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5227 2.2240 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9022 0.9267 -2.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5702 -1.3383 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1819 1.7126 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6105 1.3919 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8351 -2.9087 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4732 0.1192 2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3099 0.2540 -0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0265 -2.1489 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9002 -3.8834 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0514 -4.1188 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8078 -4.3347 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7311 -4.2666 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7016 -3.6973 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1762 -4.2207 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 24 1 0 0 0 0
2 27 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 16 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
18 21 2 0 0 0 0
18 42 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
20 24 2 0 0 0 0
20 44 1 0 0 0 0
21 24 1 0 0 0 0
21 45 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8aR)-2-[(4-methoxyphenyl)methyl]-7-[(6-methylpyridin-2-yl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
4.2 InChl
InChI=1S/C21H26N4O2/c1-16-4-3-5-18(22-16)13-23-10-11-25-19(14-23)15-24(21(25)26)12-17-6-8-20(27-2)9-7-17/h3-9,19H,10-15H2,1-2H3/t19-/m1/s1
4.3 InChlKey
YKGXNMOFAGESRK-LJQANCHMSA-N
4.4 Canonical SMILES
CC1=NC(=CC=C1)CN2CCN3[C@H](C2)CN(C3=O)CC4=CC=C(C=C4)OC
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
