3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
3.1175 1.1281 -0.4074 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6898 0.2319 -1.3999 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9971 1.9869 -0.7588 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6291 -3.1312 -0.4934 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1085 2.1539 -0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3529 2.1086 0.2532 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2225 -1.1326 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8023 -1.2165 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0444 0.0212 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4561 -2.4802 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5575 -0.7511 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3201 1.0097 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 -0.3357 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7021 -2.3250 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6512 0.1765 1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8715 -2.9091 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8734 -2.0184 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3148 3.0960 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4547 2.8230 1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7186 1.5641 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9988 -0.3358 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5172 0.5033 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8617 0.4808 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3653 1.3378 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0181 0.6535 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7092 -2.6732 -0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5247 -0.3766 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3210 0.8578 1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6887 -4.0688 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1183 -3.8956 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9114 -2.3344 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8240 2.6046 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3715 3.5156 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9607 3.9229 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9542 3.7746 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3987 3.0424 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5423 2.2434 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0872 2.7383 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4075 2.3830 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0342 1.1054 -0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7716 0.8352 1.1698 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 15 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
4 29 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
4.2 InChl
InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3
4.3 InChlKey
KQKPFRSPSRPDEB-UHFFFAOYSA-N
4.4 Canonical SMILES
CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)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
