3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
-2.9966 -1.1529 1.3114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4713 0.3023 0.3543 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4808 2.0420 -0.8050 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4131 0.5646 -0.6228 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8355 -0.1603 -1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9741 1.5265 0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9751 2.5668 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0122 -1.6656 -1.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9958 0.1779 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4307 -2.0520 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0652 -0.9335 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0962 0.4082 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1754 -0.4032 1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3760 0.0572 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4554 -0.7540 1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5557 -0.5239 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1318 0.0096 -2.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8031 0.2341 -2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0404 1.4302 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9746 1.7084 0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1836 2.2513 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4221 3.5594 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1402 2.6452 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0761 -2.1853 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7509 -2.0443 -2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5679 -2.4260 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8837 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9775 0.8639 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3549 -0.5843 1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2330 0.2376 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5964 -1.2024 2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5523 -0.7958 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8a-phenyl-1,2,3,6,7,8-hexahydroimidazo[1,2-a]pyridin-5-one
4.2 InChl
InChI=1S/C13H16N2O/c16-12-7-4-8-13(14-9-10-15(12)13)11-5-2-1-3-6-11/h1-3,5-6,14H,4,7-10H2
4.3 InChlKey
KPHBHBGNCYQPPL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)N2CCNC2(C1)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
