3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 0 0 0 0 0 0999 V2000
9.4297 -1.4314 0.4564 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8256 1.9940 0.5631 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1226 0.7162 -2.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9579 0.2777 -0.8074 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5061 -1.5347 -2.2682 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7940 0.6841 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2723 0.8274 -1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8117 -0.2100 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7957 1.2339 -1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3450 0.2091 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4557 0.6313 -0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 -0.4118 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8878 -0.1604 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2221 0.1496 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3177 1.2151 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6639 -1.2505 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2041 -0.2510 -1.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7961 -0.0219 1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9467 -0.1664 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5887 1.7171 1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0256 -1.2108 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3968 1.8329 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9306 -2.1723 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0979 -0.5105 1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2485 -0.6552 -0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8241 -0.8272 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9742 2.9502 1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7203 -2.1863 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7824 3.0661 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6252 -3.1479 1.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0710 3.6246 1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0201 -3.1547 1.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7471 -1.8264 -3.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8532 1.5853 -2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3747 -0.1237 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9215 -1.2541 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0382 -0.1821 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5016 1.2487 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6624 2.2541 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1609 1.1618 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8012 -0.5668 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7068 0.6373 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6379 1.6411 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0555 -0.4435 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0904 -1.3935 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9211 2.3419 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2543 0.2298 2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5511 -0.0439 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7505 1.2157 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6019 -0.4988 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9838 1.4280 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8536 -2.2425 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5347 -0.6370 2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8037 -0.8965 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4541 -2.3267 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4248 3.3825 2.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8064 -2.1973 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6385 3.5902 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0813 -3.9047 2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3726 4.5837 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5609 -3.9159 2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2784 -2.7782 -3.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3424 -1.0298 -4.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7839 -1.8991 -4.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 6 1 0 0 0 0
2 46 1 0 0 0 0
3 17 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 17 1 0 0 0 0
5 33 1 0 0 0 0
5 55 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 20 2 0 0 0 0
15 22 1 0 0 0 0
16 21 2 0 0 0 0
16 23 1 0 0 0 0
18 24 1 0 0 0 0
18 47 1 0 0 0 0
19 25 2 0 0 0 0
19 48 1 0 0 0 0
20 27 1 0 0 0 0
20 49 1 0 0 0 0
21 28 1 0 0 0 0
21 50 1 0 0 0 0
22 29 2 0 0 0 0
22 51 1 0 0 0 0
23 30 2 0 0 0 0
23 52 1 0 0 0 0
24 26 2 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
27 31 2 0 0 0 0
27 56 1 0 0 0 0
28 32 2 0 0 0 0
28 57 1 0 0 0 0
29 31 1 0 0 0 0
29 58 1 0 0 0 0
30 32 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-methyl-2,2-diphenylbutanamide
4.2 InChl
InChI=1S/C28H31ClN2O2/c1-30-26(32)28(23-8-4-2-5-9-23,24-10-6-3-7-11-24)18-21-31-19-16-27(33,17-20-31)22-12-14-25(29)15-13-22/h2-15,33H,16-21H2,1H3,(H,30,32)
4.3 InChlKey
ZMOPTLXEYOVARP-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4
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
