3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-0.4960 -2.7569 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5055 1.1336 -0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5560 -1.7338 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9870 -0.3581 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5256 0.3310 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5356 0.3378 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0497 0.4416 -1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0595 0.4467 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4905 -0.3806 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2525 0.7370 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1745 -1.7254 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7122 0.6799 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3402 -0.5686 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4918 1.8406 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7330 -0.6663 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8851 1.7461 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5040 0.4956 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3881 -1.3794 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2292 -0.2330 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1070 1.3396 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1176 1.3469 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2449 -0.2216 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3991 0.9934 -2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5063 -0.5541 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5158 -0.5491 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4162 1.0019 2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1272 2.0812 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2038 1.7217 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0352 -2.6298 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0280 2.8239 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2248 -1.6352 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4888 2.6491 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5880 0.4273 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 27 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-piperidin-4-yl-1H-quinolin-2-one
4.2 InChl
InChI=1S/C14H16N2O/c17-14-12(10-5-7-15-8-6-10)9-11-3-1-2-4-13(11)16-14/h1-4,9-10,15H,5-8H2,(H,16,17)
4.3 InChlKey
KNBOBBCYHBUEHF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCCC1C2=CC3=CC=CC=C3NC2=O
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
