3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
4.8256 -1.6897 -0.6783 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8584 1.7824 -0.4373 S 0 0 0 0 0 0 0 0 0 0 0 0
6.7166 3.6397 0.9845 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0590 -1.8191 -2.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3508 -2.6612 0.2564 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3721 -2.0098 0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1437 -1.5080 -0.4033 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7746 0.2203 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0099 -0.6876 0.2898 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4569 -0.5738 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2582 -1.4130 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9220 -0.8461 -1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7579 -1.1980 1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4271 -0.6420 -1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0020 -0.8897 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3918 -0.0937 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1704 0.2768 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7567 0.1341 1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4742 0.9396 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4325 1.1146 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3117 -0.2226 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2042 1.3953 1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9217 2.2007 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2867 2.4286 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6843 1.7299 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4868 -0.9681 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8315 0.9694 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7365 -0.3621 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8396 3.1567 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4428 -2.4033 0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6256 0.4852 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9674 -1.1603 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0411 -2.4812 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6652 -1.8749 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3969 -0.1877 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9976 -0.1585 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2892 -1.8582 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6715 0.4114 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7152 -0.9062 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3175 1.0878 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6999 -0.6547 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1925 0.7860 -2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4881 1.5734 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9852 3.0058 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8186 1.4120 -0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6475 -0.9280 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8558 3.3682 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1621 3.4016 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6255 3.8183 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9320 -2.5277 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4167 -2.7719 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9556 -3.0289 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 24 1 0 0 0 0
6 15 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 40 1 0 0 0 0
9 17 2 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 23 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 25 2 0 0 0 0
21 26 2 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
25 27 1 0 0 0 0
25 29 1 0 0 0 0
26 28 1 0 0 0 0
26 30 1 0 0 0 0
27 28 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
4.2 InChl
InChI=1S/C21H22FN3O3S2/c1-13-3-4-14(2)19-18(13)23-21(29-19)24-20(26)15-9-11-25(12-10-15)30(27,28)17-7-5-16(22)6-8-17/h3-8,15H,9-12H2,1-2H3,(H,23,24,26)
4.3 InChlKey
UKXHDJBIBJBTIU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=C(C=C1)C)SC(=N2)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)F
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
