3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
3.6974 -0.4546 0.6414 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9573 -0.6552 2.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7689 -0.4986 -0.3296 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2750 2.0617 -1.8667 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0384 -2.2448 -1.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8236 1.0059 0.4377 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4408 2.9642 -0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9460 3.1649 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1635 2.8827 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1113 2.5784 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5950 1.4191 -0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5857 1.1268 1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3040 2.6581 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4667 -1.6196 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7740 2.6077 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3825 -1.9940 -1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6048 -2.1405 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1856 1.2568 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4096 -2.9142 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6320 -3.0607 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5344 -3.4476 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9166 0.1244 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8309 1.1524 1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2986 -1.1308 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2127 -0.1025 1.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9465 -1.2442 0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4555 -3.4959 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8314 4.2542 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9976 3.4991 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9840 3.1873 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2007 2.6509 1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8673 3.1782 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8422 0.7787 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5225 1.3269 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7853 0.8218 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7890 0.4960 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3617 3.5072 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4568 3.3828 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8229 2.6344 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0514 -1.5883 -1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6617 -1.8520 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3323 -3.2144 -2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0513 -3.4746 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2236 -4.1632 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4137 0.2053 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0412 2.0347 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7166 -0.1899 2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2698 -2.1869 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1674 -4.2722 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9366 -3.7193 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5444 -3.5459 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
4 13 2 0 0 0 0
5 24 1 0 0 0 0
5 27 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
17 20 2 0 0 0 0
17 41 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
4.2 InChl
InChI=1S/C20H24N2O4S/c1-26-18-7-5-6-16(14-18)15-21-20(23)17-10-12-22(13-11-17)27(24,25)19-8-3-2-4-9-19/h2-9,14,17H,10-13,15H2,1H3,(H,21,23)
4.3 InChlKey
GGMYXBYQFKINHE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)CNC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC=C3
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
