3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
8.3753 1.3933 0.8149 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.3929 2.5184 0.1509 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8353 -0.9843 -1.8433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6801 -1.1841 0.0616 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2401 -1.1783 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5072 -0.3492 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3809 -2.3824 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0941 0.0168 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0279 -1.9487 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6100 -1.6248 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0434 -0.8214 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7708 -0.1233 -0.7071 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6224 -0.5158 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1833 0.2588 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3763 -0.3685 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7895 0.3461 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4174 1.4995 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2117 -0.6404 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3151 0.6599 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7282 1.3745 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4910 1.5315 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7200 1.8521 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5142 -0.2880 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7683 0.9583 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3641 -0.5549 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0463 0.5809 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4502 -0.9063 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3153 -3.0903 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8507 -2.9179 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3387 0.5636 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1474 0.7070 0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0230 -1.3605 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6099 -2.8520 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9743 -2.4710 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5521 -2.0047 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0457 -0.1850 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5904 -1.7397 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2833 0.7993 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2458 -1.0400 1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2088 0.2291 -2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9235 -1.2330 -2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6072 2.2010 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0384 -1.6222 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9088 0.7827 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8670 2.0518 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9031 2.8264 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3209 -0.9957 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 21 1 0 0 0 0
3 12 1 0 0 0 0
3 41 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 11 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 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
16 40 1 0 0 0 0
17 22 1 0 0 0 0
17 42 1 0 0 0 0
18 23 2 0 0 0 0
18 43 1 0 0 0 0
19 21 2 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanol
4.2 InChl
InChI=1S/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2
4.3 InChlKey
GGUSQTSTQSHJAH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1CC2=CC=C(C=C2)F)CC(C3=CC=C(C=C3)Cl)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
