3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 1 0 0 0 0 0999 V2000
-0.1000 -2.3033 0.6291 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2168 2.2650 -0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8149 0.6784 0.3549 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3101 -0.0085 0.2098 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1341 -0.7044 -0.4228 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9087 -0.7295 0.6208 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8389 -1.3985 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0441 1.4351 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9711 0.7147 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4546 -1.1409 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5144 1.1170 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7304 0.0020 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3766 -1.1173 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4683 1.1317 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7608 -1.1068 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8525 1.1422 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4988 0.0230 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2349 -0.8696 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3984 -1.4090 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9971 -2.4468 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8196 2.4479 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5077 1.5045 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9526 1.2005 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 0.7883 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5665 -0.7654 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8331 -2.0018 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0027 2.0085 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2637 -1.9754 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4284 2.0192 0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5766 0.0313 -0.4436 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 6 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8aS)-2-phenyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione
4.2 InChl
InChI=1S/C12H13N3O2/c16-11-10-8-13-6-7-14(10)12(17)15(11)9-4-2-1-3-5-9/h1-5,10,13H,6-8H2/t10-/m0/s1
4.3 InChlKey
QSFSLCNQGIEPTA-JTQLQIEISA-N
4.4 Canonical SMILES
C1CN2[C@@H](CN1)C(=O)N(C2=O)C3=CC=CC=C3
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
