3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
1.8798 2.5677 -0.2277 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3296 -2.6009 0.8512 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4161 -0.8293 -1.7411 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2082 0.6884 0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0324 -0.7958 0.2252 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3424 -2.2119 -0.4669 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4015 -0.7278 -0.2392 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7597 -1.0418 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4314 1.3333 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5114 0.2840 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9078 0.3803 -0.6313 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0169 1.3470 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2360 -1.4716 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4705 1.0088 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5816 0.0484 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9123 0.1810 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7400 -0.9250 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3230 1.4429 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9782 -0.7692 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5613 1.5988 0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3890 0.4928 1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4014 -0.8752 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2713 -1.8602 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6643 -1.3192 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6077 2.2581 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3138 1.5759 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3362 0.3722 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9236 0.3805 -0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0964 0.0612 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1908 -1.2585 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5488 1.8932 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6171 1.3288 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7111 2.3274 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6332 -1.6225 0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8834 2.5819 1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3535 0.6145 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9564 -3.0014 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4421 -2.3595 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 13 2 0 0 0 0
3 15 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 30 1 0 0 0 0
6 17 1 0 0 0 0
6 37 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8aS)-3-[2-(2-aminophenyl)-2-oxoethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
4.2 InChl
InChI=1S/C15H17N3O3/c16-10-5-2-1-4-9(10)13(19)8-11-15(21)18-7-3-6-12(18)14(20)17-11/h1-2,4-5,11-12H,3,6-8,16H2,(H,17,20)/t11-,12-/m0/s1
4.3 InChlKey
IQOPRUCOHJTTSK-RYUDHWBXSA-N
4.4 Canonical SMILES
C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC(=O)C3=CC=CC=C3N
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
