3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
5.0090 1.2438 -0.3829 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9782 0.3050 -0.9239 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5261 2.3481 -1.1964 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1210 1.9501 -0.0605 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6781 -3.2273 0.6814 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5946 1.8827 1.0906 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7547 0.2164 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3691 0.7864 1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8266 0.1401 -1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0925 2.1087 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5336 1.4858 -1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0512 -1.1034 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6691 -1.3637 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6474 -2.2633 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4600 -2.7062 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8410 3.2074 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4297 -0.5882 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6942 -1.1830 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7981 -3.3141 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8631 -0.3672 -0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8731 -2.5252 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6053 0.3325 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6728 2.6344 1.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 0.9426 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5854 0.9450 1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0776 0.0688 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5712 -0.6288 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3688 -0.1616 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5581 2.4370 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3621 2.8767 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8245 2.2241 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3229 1.3570 -2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6712 -2.4953 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3216 3.5296 0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6413 3.0782 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1811 4.0120 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8335 -4.1833 0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2986 0.4595 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9385 -4.3588 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5611 -1.0078 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5302 0.3788 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8597 -2.9789 -0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9625 -0.4012 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9239 1.0261 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2574 1.2941 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9942 3.2600 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2615 3.2893 2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1048 1.9474 2.5932 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 22 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 37 1 0 0 0 0
6 23 1 0 0 0 0
6 45 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 33 1 0 0 0 0
15 19 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide
4.2 InChl
InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3
4.3 InChlKey
AMKVXSZCKVJAGH-UHFFFAOYSA-N
4.4 Canonical SMILES
CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3CCN(CC3)C
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
