3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
3.3710 5.4756 -0.3309 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.3655 -4.2504 -0.1982 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.1523 -0.2746 -0.5934 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9843 -0.1232 1.6809 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1018 0.1860 0.3520 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8556 -0.2065 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1768 -0.5610 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0344 -0.3303 1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4830 0.2412 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2274 0.5318 1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4810 1.2079 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0122 -1.2425 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4578 -0.0756 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8829 1.8847 1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6423 1.8036 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6508 -1.6661 1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4111 -1.7485 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5516 -0.5469 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4465 3.1567 1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2057 3.0756 -1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6884 -2.5955 1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4487 -2.6778 -1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6078 3.7521 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0874 -3.1013 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2104 0.6388 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1264 -0.7265 -1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7195 -1.8271 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4468 -1.6241 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2208 -0.4392 -2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6109 -0.1195 2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2792 -1.3798 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1632 -0.1361 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 1.2976 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9955 1.5990 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7509 0.3877 2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8139 1.4588 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3606 1.3070 -2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3839 -1.2855 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9747 -1.4314 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7615 3.6680 1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 3.5244 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1796 -2.9142 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7542 -3.0588 -2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0549 0.6724 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8486 1.5891 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2980 0.6076 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6209 -1.5454 -2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9647 0.1740 -2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2000 -0.9401 -1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0252 -2.6037 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5637 -1.7067 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7385 -2.2178 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
4 13 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 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 10 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 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
14 19 1 0 0 0 0
14 36 1 0 0 0 0
15 20 2 0 0 0 0
15 37 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
17 22 2 0 0 0 0
17 39 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
21 24 2 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-(4-bromophenyl)-4-(4-chlorophenyl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C22H25BrClNO2/c1-21(2,3)27-20(26)25-14-12-22(13-15-25,16-4-8-18(23)9-5-16)17-6-10-19(24)11-7-17/h4-11H,12-15H2,1-3H3
4.3 InChlKey
VWASZKWKBPFZBR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Br
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
