3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
4.9347 3.9606 -0.0833 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.6222 -4.0702 0.0819 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8787 1.5274 0.5899 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1955 0.9052 -0.5583 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5286 -1.0529 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8116 -1.9933 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9581 -1.9051 1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1445 -3.3655 -1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3438 -3.3103 1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0418 -0.6117 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4028 0.2311 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6264 -0.4325 -1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6210 -0.3951 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7963 0.8240 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7900 0.7877 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9635 -0.0349 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9581 0.0023 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6292 0.1825 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5801 1.9778 1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5738 1.9413 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9689 2.5365 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0055 0.5916 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5757 1.3696 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0438 0.3341 -0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8990 -2.1567 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5514 -1.5645 -2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7244 -1.4311 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0523 -2.0262 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0521 -3.2834 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4038 -3.9611 -1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7641 -3.8515 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2619 -3.2513 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1693 -4.9817 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1519 -0.5496 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1346 -0.5073 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4969 0.4514 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4901 0.3660 -2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4601 0.1119 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4486 0.1538 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8750 2.4353 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8662 2.3682 -2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1968 1.8291 1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0223 -0.2453 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6032 2.0460 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 33 1 0 0 0 0
3 4 1 0 0 0 0
3 23 1 0 0 0 0
3 44 1 0 0 0 0
4 24 2 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 11 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 17 2 0 0 0 0
13 35 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 18 2 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine
4.2 InChl
InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24)
4.3 InChlKey
LZMOSYUFVYJEPY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCCC1(C2=CC=C(C=C2)C3=CNN=C3)C4=CC=C(C=C4)Cl
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
