3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-4.6496 0.9451 0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0036 -2.4736 0.5114 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6595 -0.2963 -0.1159 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5217 -0.8276 -0.1839 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8455 0.7567 -0.2043 N 0 0 2 0 0 0 0 0 0 0 0 0
1.4558 0.5084 -0.7384 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0146 0.9398 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0820 -0.3529 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5205 1.4014 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8028 -1.4972 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2541 -1.3442 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8510 -0.5481 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8516 -0.1438 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5165 0.6774 1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3502 -0.0745 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0338 0.6990 1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8808 1.6304 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6282 0.4151 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0452 1.6364 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 1.3952 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3228 -1.3536 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5275 2.3663 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2780 1.5969 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0809 -1.7982 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7038 -2.4028 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6541 -0.4078 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8362 -1.0204 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6283 -0.9464 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5470 0.7980 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1995 1.6823 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0502 0.4679 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8815 0.1678 -1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7360 -1.0353 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4111 -0.2441 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3366 1.5013 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7204 1.8433 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9094 2.5821 -0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8702 1.1741 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 11 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8aR)-7-methyl-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
4.2 InChl
InChI=1S/C12H21N3O2/c1-13-4-5-14-11(8-13)9-15(12(14)16)10-2-6-17-7-3-10/h10-11H,2-9H2,1H3/t11-/m1/s1
4.3 InChlKey
BAWHFQVPRKRFFI-LLVKDONJSA-N
4.4 Canonical SMILES
CN1CCN2[C@H](C1)CN(C2=O)C3CCOCC3
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
