3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
3.6199 -0.8134 -1.0423 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7496 -2.3056 0.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3646 2.8679 0.4458 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8076 -0.5910 0.1243 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1621 1.1687 0.1089 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1672 0.7343 -0.3600 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5698 0.9614 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1514 -0.4510 0.2526 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9587 -1.3207 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4544 -0.0950 -0.5612 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4627 -1.1243 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1193 1.7022 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8960 -0.5189 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1680 -0.7277 1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8657 0.5131 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1578 0.7208 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1455 1.6392 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5257 1.3858 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9851 -0.5377 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9821 -2.3278 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8390 -1.3850 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2570 0.0384 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0746 -1.4722 -0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9221 1.7849 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0217 0.1894 1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5481 -1.5101 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2102 -1.0349 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8547 1.4600 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8915 0.1298 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6364 0.7210 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 -1.7321 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 31 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 23 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
4.2 InChl
InChI=1S/C10H16N2O3/c1-5(2)8-10(15)12-4-6(13)3-7(12)9(14)11-8/h5-8,13H,3-4H2,1-2H3,(H,11,14)
4.3 InChlKey
SYWOTDSWXCGWCE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1C(=O)N2CC(CC2C(=O)N1)O
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
