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
-1.2163 2.5060 -0.5999 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6720 -2.7680 -0.3429 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4275 0.6316 0.0195 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3590 -0.8862 -0.6053 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4218 -0.6881 0.6352 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8862 -1.1089 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7688 1.1781 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6237 0.2226 0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0241 0.4479 -0.1146 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2661 1.3160 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4948 -1.5638 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1814 1.0155 -0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4755 0.4595 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1208 1.1125 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0029 -0.6970 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3192 0.5980 1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2012 -1.2117 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8594 -0.5640 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0398 -0.5948 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1337 -1.8037 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1481 -1.5905 -0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0513 1.1647 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8004 2.2091 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6578 0.1737 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6334 0.5386 1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1611 0.3719 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3411 -1.4219 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2211 2.1084 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1112 0.8282 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7073 2.0168 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5075 -1.2059 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8313 1.1019 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6233 -2.1151 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7926 -0.9644 1.0575 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
(3S,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-/m0/s1
4.3 InChlKey
QZBUWPVZSXDWSB-RYUDHWBXSA-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
