3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
4.3933 0.4547 0.8487 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9246 -1.9547 1.4492 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1654 0.1389 2.2387 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4020 1.4052 0.4456 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0998 2.4419 0.1764 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2086 0.3070 -1.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9017 0.9117 0.1404 N 0 0 1 0 0 0 0 0 0 0 0 0
0.3635 0.2860 1.0108 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9826 0.1911 0.4701 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0916 1.9094 0.8926 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4623 3.3414 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5214 3.5753 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9097 1.1181 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3827 2.5228 -1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6526 1.5937 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6814 -1.0550 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8235 -1.1883 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7611 -2.0862 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8833 -0.3368 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0511 -2.3822 -1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 -3.2803 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1337 -3.4283 -1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9757 -0.7655 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5933 -1.9906 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3194 -0.4902 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3906 -1.1425 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5575 0.4303 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6971 -0.8749 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8640 0.6980 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9338 0.0453 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2552 -0.3950 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2456 1.7872 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4521 3.5677 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7666 4.0577 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9296 4.5726 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5136 3.5610 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8942 0.9548 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5330 0.3801 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4316 2.6694 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3256 2.6664 -2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1066 -0.2976 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5534 -0.3902 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8668 -1.9854 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9427 -2.4978 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2744 -4.0948 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3109 -4.3580 -1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1693 -2.8934 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2471 -1.8523 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7400 0.9482 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4815 -1.4138 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0423 1.4151 -2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2005 -0.0657 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1842 -1.4756 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2954 -0.1388 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
5 15 2 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
8 41 1 0 0 0 0
9 19 2 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
18 21 2 0 0 0 0
18 43 1 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 47 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(benzenesulfonyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
4.2 InChl
InChI=1S/C22H23N3O4S2/c1-29-17-12-10-16(11-13-17)19-15-30-22(23-19)24-21(26)20-9-5-6-14-25(20)31(27,28)18-7-3-2-4-8-18/h2-4,7-8,10-13,15,20H,5-6,9,14H2,1H3,(H,23,24,26)
4.3 InChlKey
UUTYPVHYRISWDI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)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
