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
-0.4066 2.6956 0.5009 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4301 -2.6281 0.7460 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4324 0.6700 0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6991 -0.6296 0.9486 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2950 -0.7017 -0.4197 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7240 -1.2322 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8100 1.1270 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5449 0.0099 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9610 0.7157 0.4482 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3558 1.4743 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3456 -1.4259 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7066 0.7162 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0803 0.0251 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9977 0.6501 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8996 -1.4664 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8877 -0.6901 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0031 -1.6047 0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8743 -2.0437 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8778 2.0924 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1684 1.2429 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5470 1.2151 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5145 0.1865 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5922 -0.0734 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1109 0.2503 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8542 1.7561 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3485 -1.0281 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5508 0.1337 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6536 0.4657 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0771 1.7322 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0059 0.2292 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8719 -1.7131 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7801 -1.9995 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0393 -1.8961 -1.0426 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
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)
4.3 InChlKey
SZJNCZMRZAUNQT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC1C(=O)N2CCCC2C(=O)N1
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
