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
-5.0896 2.5870 -0.5346 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1404 0.3547 -0.1932 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8639 2.6749 -0.2248 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3179 -2.1046 -1.0708 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3651 0.2770 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4963 1.4863 1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5236 0.2358 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7115 2.7800 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7032 1.5766 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0791 -0.2816 0.5054 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2247 0.4434 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0047 -1.7627 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2066 0.4382 1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4041 1.0931 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3693 -2.6285 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4078 1.1049 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6051 1.7598 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4277 -3.9795 0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6070 1.7656 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2499 -3.4261 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1137 -4.3942 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4051 -0.6484 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3464 1.3320 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6031 1.6032 2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3467 -0.5439 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4507 -0.0184 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8107 3.0351 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8854 3.6015 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5951 1.5257 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8520 1.7741 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9732 3.5503 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2686 -0.1723 1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0629 -0.0701 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6434 1.0921 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6102 -2.2959 2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1796 1.1014 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7477 2.2681 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7169 -4.7081 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5044 -3.6975 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1522 -5.4421 -0.7004 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-[(S)-(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/t17-/m0/s1
4.3 InChlKey
OTZYADIPHOGUDN-KRWDZBQOSA-N
4.4 Canonical SMILES
C1CNCCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3
4.5 lsomeric SMILES
C1CNCCC1O[C@@H](C2=CC=C(C=C2)Cl)C3=CC=CC=N3
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
