3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
3.4648 0.2031 -0.6065 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7592 3.6331 0.4154 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8557 -1.1176 -0.5993 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4096 1.0264 -1.8047 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7157 1.6530 -0.2476 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6718 -4.1311 0.0225 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0999 0.0782 -0.1216 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9226 0.4650 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0724 -0.3720 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3538 1.7298 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1048 -1.7991 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1591 0.3868 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4477 0.2672 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3338 1.3396 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6073 -2.7230 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4795 2.8110 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7875 1.1381 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8751 2.5911 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5687 2.7418 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5044 -4.5037 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7635 -4.9783 -1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4088 -0.4395 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4979 -1.9361 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1282 -2.0863 1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2062 0.1287 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7972 -0.7038 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5988 -2.4396 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2627 -2.5408 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8286 3.7885 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9151 0.5890 1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3289 2.0869 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5696 3.4197 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0908 3.2603 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5349 2.3395 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5697 -5.5557 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4358 -4.3644 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4534 -3.9244 1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9004 -4.8526 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8296 -6.0348 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6734 -4.7520 -1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7224 0.8422 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3287 4.3537 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7395 -1.2594 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3435 0.3636 1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4330 -0.8235 1.2238 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 17 1 0 0 0 0
2 19 1 0 0 0 0
2 42 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 15 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 2 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-[2-(dimethylamino)ethyl]-1-(hydroxymethyl)indol-5-yl]-N-methylmethanesulfonamide
4.2 InChl
InChI=1S/C15H23N3O3S/c1-16-22(20,21)10-12-4-5-15-14(8-12)13(6-7-17(2)3)9-18(15)11-19/h4-5,8-9,16,19H,6-7,10-11H2,1-3H3
4.3 InChlKey
LLFXXOGYYGFSFW-UHFFFAOYSA-N
4.4 Canonical SMILES
CNS(=O)(=O)CC1=CC2=C(C=C1)N(C=C2CCN(C)C)CO
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
