3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
2.5657 -0.9603 -0.8075 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8531 -0.8133 -2.2216 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5823 -1.4654 0.0952 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1507 -1.8807 -0.6117 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1943 0.3775 1.8855 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5874 -2.7548 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2995 -1.4658 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9066 -0.7345 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9204 -2.6210 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4606 0.4175 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4929 -0.7569 2.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0384 -0.9427 -1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1425 1.3755 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0628 0.6166 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7181 0.0072 -2.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2608 1.1477 -1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2322 0.8989 1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5092 1.5401 -1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8357 2.1434 1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1129 2.7846 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2762 3.0864 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0408 -3.3534 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7258 -3.3349 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3922 -2.1004 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3689 -3.6157 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1940 -0.9553 3.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6974 -2.2665 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4749 1.0845 2.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6277 -1.8277 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5648 2.2641 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8238 -0.1486 -3.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7845 1.8725 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6593 0.1775 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3660 1.3199 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9603 2.3774 2.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6738 3.5175 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9658 4.0546 1.1667 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 4 1 0 0 0 0
1 14 1 0 0 0 0
4 9 1 0 0 0 0
4 27 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 2 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
4.2 InChl
InChI=1S/C16H16N2O2S/c19-21(20,14-6-2-1-3-7-14)18-11-10-13-12-17-16-9-5-4-8-15(13)16/h1-9,12,17-18H,10-11H2
4.3 InChlKey
CTDQKZGWJQNLIZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)S(=O)(=O)NCCC2=CNC3=CC=CC=C32
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
