3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
0.6425 1.9897 0.8207 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2255 3.2080 0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5755 1.8344 2.2687 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4367 0.1230 -2.0688 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9319 1.7991 0.1472 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2669 -2.8972 0.9885 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5160 0.6336 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5802 0.5236 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5422 -0.5835 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1886 0.7677 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8123 -0.2765 -0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2411 -1.6663 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9703 0.1042 1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8874 -0.3152 -1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9136 -1.5321 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4422 -1.5113 -0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6002 -1.1306 1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8362 -1.9383 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3894 0.8677 -2.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0771 2.2508 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0247 -0.6990 1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1753 1.7033 -1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8119 0.7267 2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4092 -0.2114 -2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4610 -2.3688 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6288 -2.1463 -1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9104 -1.4614 2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3271 -2.8995 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7733 -3.6826 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7780 -2.9958 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7473 1.7380 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2343 0.2285 -3.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9029 1.2161 -3.7399 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 5 1 0 0 0 0
1 7 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 12 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 12 2 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 16 2 0 0 0 0
12 15 1 0 0 0 0
13 17 1 0 0 0 0
13 23 1 0 0 0 0
14 15 2 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
17 18 2 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 31 1 0 0 0 0
19 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
3-amino-N-(2-methoxyphenyl)benzenesulfonamide
4.2 InChl
InChI=1S/C13H14N2O3S/c1-18-13-8-3-2-7-12(13)15-19(16,17)11-6-4-5-10(14)9-11/h2-9,15H,14H2,1H3
4.3 InChlKey
IRJQKCUTGSZFON-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1NS(=O)(=O)C2=CC=CC(=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
