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
0.5393 -2.2127 -0.2886 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3206 2.6641 0.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2543 -0.7600 -0.0969 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4310 1.2656 0.0745 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8209 0.5432 -0.4156 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8876 0.1460 -0.7446 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2230 0.4869 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2684 -1.7010 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5842 -0.9920 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3822 -0.0797 -0.5817 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0756 -1.0758 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9139 1.5915 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 -0.4234 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1577 1.1488 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1994 -0.6016 1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8422 0.6577 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6389 0.3696 -1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9265 1.1358 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2220 0.7832 1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1246 -1.8636 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1679 -2.6574 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3846 -1.2947 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9072 -1.2072 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6812 -0.9306 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0998 1.9555 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2187 -1.3498 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3471 0.3593 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7967 1.4758 -2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2208 0.9125 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0833 1.9935 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3535 -0.9484 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7461 0.3393 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6362 -1.3433 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 5 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 12 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 20 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 13 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
13 15 1 0 0 0 0
13 26 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
(3S,8aS)-3-[(2S)-butan-2-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
4.2 InChl
InChI=1S/C11H18N2O2/c1-3-7(2)9-11(15)13-6-4-5-8(13)10(14)12-9/h7-9H,3-6H2,1-2H3,(H,12,14)/t7-,8-,9-/m0/s1
4.3 InChlKey
ZDACRNZBFJOLTC-CIUDSAMLSA-N
4.4 Canonical SMILES
CCC(C)C1C(=O)N2CCCC2C(=O)N1
4.5 lsomeric SMILES
CC[C@H](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
