3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-1.2979 -2.6330 0.5915 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5296 2.6898 0.7198 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3679 -0.6568 0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3427 0.7392 1.0315 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2534 0.7100 -0.4524 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6992 1.1864 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7217 -1.1665 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4523 -0.0920 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0026 -0.6046 0.5761 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2839 -1.4136 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3876 1.4871 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8196 -0.6024 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2624 -0.2572 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6650 1.0698 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1672 -1.2717 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0011 1.3893 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5033 -0.9522 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9202 0.3783 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7846 0.6910 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8361 1.9780 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0500 1.5665 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1360 -1.2761 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7239 -2.1433 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5181 -0.0427 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3510 -0.2877 -1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5593 -1.0601 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3056 1.2058 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4133 0.0903 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7769 -1.5906 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9581 1.8651 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8523 -2.3109 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3259 2.4252 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2189 -1.7393 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9604 0.6271 0.2282 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 27 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,8aS)-3-benzyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
4.2 InChl
InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/t11-,12+/m1/s1
4.3 InChlKey
QZBUWPVZSXDWSB-NEPJUHHUSA-N
4.4 Canonical SMILES
C1CC2C(=O)NC(C(=O)N2C1)CC3=CC=CC=C3
4.5 lsomeric SMILES
C1C[C@H]2C(=O)N[C@@H](C(=O)N2C1)CC3=CC=CC=C3
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
