3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
0.6588 1.7454 -1.3996 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9979 2.4566 1.0137 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2679 -2.4170 -1.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1801 3.1138 -1.4606 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 1.0733 -2.6152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9003 1.6379 -0.2100 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6760 -1.5262 1.0332 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6327 0.7828 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3033 1.2544 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9468 -0.4401 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9615 -1.2137 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6470 -0.7532 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3178 0.4807 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3086 0.3471 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8282 -0.5782 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1888 0.0116 1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2276 -1.8390 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5883 -1.2493 2.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1078 -2.1746 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7520 2.8443 2.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5616 -3.5566 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4242 -0.8184 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8918 2.3681 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8860 0.7838 1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9590 -0.3336 -1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7836 0.7237 2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9316 -2.4143 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1712 -1.1846 1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 -2.5575 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4944 -1.5109 3.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4197 -3.1558 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5915 2.1599 3.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8130 2.9754 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3760 3.8235 2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4905 -3.4570 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9359 -4.4403 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7275 -3.6903 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 21 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 24 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
16 18 2 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 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
4-amino-2,5-dimethoxy-N-phenylbenzenesulfonamide
4.2 InChl
InChI=1S/C14H16N2O4S/c1-19-12-9-14(13(20-2)8-11(12)15)21(17,18)16-10-6-4-3-5-7-10/h3-9,16H,15H2,1-2H3
4.3 InChlKey
NFYQAEPHDGXJSY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1N)OC)S(=O)(=O)NC2=CC=CC=C2
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
