3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
-0.4562 -2.7084 0.5121 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3632 2.6150 0.7452 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4345 -0.6618 0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7201 0.5923 0.9587 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2645 0.7055 -0.4206 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6816 1.2674 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8215 -1.0885 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5275 0.0430 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9551 -0.7595 0.4623 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3778 -1.4890 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3043 1.4107 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7074 -0.7793 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0246 0.0165 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8131 1.4788 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0108 -0.6428 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8523 0.6835 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8101 2.0808 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9577 1.6475 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1879 -1.1943 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9078 -2.0532 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5335 -1.2659 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5745 0.1498 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4948 -0.1362 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9128 -1.8195 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0838 -0.3774 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3557 0.9664 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4529 -0.0161 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8487 1.6710 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9306 1.9186 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6625 2.0543 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6887 -0.5680 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9907 -0.1580 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1485 -1.7019 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 11 2 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
12 13 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,8aS)-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
4.2 InChl
InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9+/m1/s1
4.3 InChlKey
SZJNCZMRZAUNQT-BDAKNGLRSA-N
4.4 Canonical SMILES
CC(C)CC1C(=O)N2CCCC2C(=O)N1
4.5 lsomeric SMILES
CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N1
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
