3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-1.6154 2.0972 -0.1937 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3259 2.4648 -1.4037 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0156 2.6528 1.0848 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0483 2.3650 -0.4128 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8406 -3.8208 0.3389 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9206 2.5901 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3420 2.0974 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4142 0.6473 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6830 0.3379 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5679 -0.2321 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8482 -0.4371 -1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5983 -0.2988 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2982 0.2374 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6199 -1.6204 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9003 -1.8254 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 -2.4171 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6661 -1.6548 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3657 -1.1186 -1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5496 -2.0647 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5262 2.0631 1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9404 3.6623 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 2.6858 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9807 2.3060 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3711 2.7703 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4311 0.3689 2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9304 0.0052 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6871 0.0074 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1576 0.9628 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5276 -2.0698 2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0279 -2.4355 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8074 -2.3918 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2743 -1.4379 -2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6007 -3.1206 -0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9570 -4.3986 -0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7538 -4.2510 1.2501 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 9 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
5 16 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
11 15 2 0 0 0 0
11 26 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
13 18 2 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-N-(2-phenylethyl)benzenesulfonamide
4.2 InChl
InChI=1S/C14H16N2O2S/c15-13-6-8-14(9-7-13)19(17,18)16-11-10-12-4-2-1-3-5-12/h1-9,16H,10-11,15H2
4.3 InChlKey
BYWZPUPRVIECEC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCNS(=O)(=O)C2=CC=C(C=C2)N
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
