3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
5.4178 -1.9597 0.2953 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0691 -0.4828 0.1918 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2948 -2.0209 0.3693 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0796 1.9919 1.1323 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5460 -1.6045 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7585 -1.1957 -1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9208 -2.7152 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9743 -0.8934 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1695 -2.3585 1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0990 0.2516 -0.5423 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2942 -0.3059 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2193 1.7076 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2264 -0.1927 -1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 -0.9155 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6183 2.6173 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5084 -0.7069 -1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8821 -1.4295 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7206 3.9460 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8364 -1.3251 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0315 3.2932 1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4232 4.2988 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7583 -1.9961 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0092 -2.0086 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5373 -0.3101 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0924 -2.9023 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1034 -3.6444 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8012 0.0110 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8374 -0.6902 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4489 -3.2165 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9586 -1.5265 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1040 -1.7823 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3269 0.1749 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9811 0.2883 -2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8766 -0.9990 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8496 2.3341 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2418 -0.6181 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1241 -1.9068 2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0317 4.7052 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2115 3.5160 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4961 5.3282 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 31 1 0 0 0 0
4 12 1 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
14 17 2 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 19 2 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-chlorophenyl)-piperidin-4-yloxymethyl]pyridine
4.2 InChl
InChI=1S/C17H19ClN2O/c18-14-6-4-13(5-7-14)17(16-3-1-2-10-20-16)21-15-8-11-19-12-9-15/h1-7,10,15,17,19H,8-9,11-12H2
4.3 InChlKey
OTZYADIPHOGUDN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3
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
