3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
-1.6143 -3.2454 0.2740 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.1866 -2.0570 -0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -0.9084 0.4322 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5350 0.1746 -0.6080 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2159 -0.5306 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4957 -1.0770 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2596 0.3547 1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2021 -1.7966 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9709 -0.3948 1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5002 0.1944 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9381 -0.6393 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7032 -0.5088 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 1.5641 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9112 -1.5652 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2759 0.7485 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3180 -1.1900 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5204 1.1037 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8720 0.6281 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8842 0.1575 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6593 2.2303 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6170 1.2539 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8622 1.5269 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0304 1.7062 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7696 2.2703 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4837 -1.3845 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1496 -1.7679 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2639 -0.2520 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9635 1.2512 0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7439 0.6897 2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6976 -2.1117 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4337 -2.7018 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1895 -1.2336 2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2914 0.2739 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7335 -1.5764 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5662 2.1496 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5011 1.5047 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7767 2.1390 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7784 1.3497 -1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4519 -0.2157 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8206 -0.3903 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6420 3.2954 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0532 2.1123 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6719 0.5264 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7814 2.0453 -0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5969 0.8592 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9798 2.4685 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2436 3.1374 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7760 2.5890 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8650 1.5185 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 16 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 19 1 0 0 0 0
12 34 1 0 0 0 0
13 20 2 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 2 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-butyl-3-chloro-4-(4-phenylpiperidin-1-yl)pyridin-2-one
4.2 InChl
InChI=1S/C20H25ClN2O/c1-2-3-12-23-15-11-18(19(21)20(23)24)22-13-9-17(10-14-22)16-7-5-4-6-8-16/h4-8,11,15,17H,2-3,9-10,12-14H2,1H3
4.3 InChlKey
HYOGJHCDLQSAHX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCN1C=CC(=C(C1=O)Cl)N2CCC(CC2)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
