3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
-7.2209 5.2042 -0.4500 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.7932 -2.5355 0.4108 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0248 -2.8236 1.8155 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4995 -3.2905 -0.6091 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6617 -2.1891 -0.4344 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2060 0.2647 -0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1142 -2.6991 0.1157 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4053 2.9749 0.1231 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0217 -1.6356 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0483 -2.5973 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4711 -2.0803 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 -0.2103 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4584 -1.1063 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8338 0.7602 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2182 -2.7699 -1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2165 -2.5814 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6635 -2.3186 -1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2203 -2.1262 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2739 1.1690 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4392 0.9127 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1731 2.3272 0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1076 -0.8526 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4666 1.8388 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2570 3.1901 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3688 -0.4345 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8249 0.9538 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1231 1.2076 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9589 2.0145 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5549 2.5218 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3905 3.3288 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6886 3.5824 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8479 -1.6293 1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2201 -3.6283 -0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2698 -2.5897 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6791 -2.1473 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6267 -3.0814 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8260 0.1583 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9765 -0.2002 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4727 -1.4418 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3649 -1.1402 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5966 0.8873 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7135 1.7333 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1652 -3.8667 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1007 -2.4446 -2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8431 -2.1236 1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2819 -3.6704 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7350 -1.2353 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2929 -2.8104 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5243 -2.4823 2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2813 -1.0317 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5538 0.0283 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2952 2.5712 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3003 -0.1888 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3951 1.6873 -1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2304 4.1054 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1506 -1.1436 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8105 0.3925 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9468 1.8532 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5689 2.7047 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7060 4.1457 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 7 1 0 0 0 0
2 22 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 19 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 23 2 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 51 1 0 0 0 0
21 24 2 0 0 0 0
21 52 1 0 0 0 0
22 25 2 3 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 56 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 57 1 0 0 0 0
28 30 2 0 0 0 0
28 58 1 0 0 0 0
29 31 2 0 0 0 0
29 59 1 0 0 0 0
30 31 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(4-chlorophenyl)ethenylsulfonyl]-4-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine
4.2 InChl
InChI=1S/C23H29ClN4O2S/c24-22-3-1-20(2-4-22)9-18-31(29,30)28-16-14-26(15-17-28)19-21-7-12-27(13-8-21)23-5-10-25-11-6-23/h1-6,9-11,18,21H,7-8,12-17,19H2
4.3 InChlKey
ZOSSOFIFNGGDKG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1CN2CCN(CC2)S(=O)(=O)C=CC3=CC=C(C=C3)Cl)C4=CC=NC=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
