3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
3.0413 0.9993 -0.3567 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4977 0.1160 -1.4182 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0053 1.9858 -0.6222 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1110 -2.7546 -0.5652 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0362 2.7079 0.3111 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3838 1.8085 0.3268 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0778 -0.9855 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4827 -0.7597 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8716 -2.2440 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1744 0.4397 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3228 -0.7755 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0417 -0.2378 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5135 0.0108 1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0908 -1.8649 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4032 -2.7943 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4985 -2.0343 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3772 1.5229 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1758 3.7337 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6897 1.1257 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1519 0.1513 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6088 0.8603 1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0921 0.7443 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3347 -0.6479 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2716 0.6698 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1318 -2.0994 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2731 -3.6560 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5409 -3.7742 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4974 -2.4459 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9771 1.1051 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4002 1.7962 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4899 3.0785 1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2004 2.4111 1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7835 3.3778 -1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2016 4.0616 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6819 4.6059 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4625 1.8562 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9361 0.6990 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6873 0.3448 1.1221 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 13 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 26 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 31 1 0 0 0 0
6 19 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
9 15 1 0 0 0 0
10 17 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-methyl-1-[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methanesulfonamide
4.2 InChl
InChI=1S/C13H19N3O2S/c1-14-6-5-11-8-16-13-4-3-10(7-12(11)13)9-19(17,18)15-2/h3-4,7-8,14-16H,5-6,9H2,1-2H3
4.3 InChlKey
YDTVAJYBEHCVJY-UHFFFAOYSA-N
4.4 Canonical SMILES
CNCCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)NC
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
