3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-1.5264 1.8989 0.1470 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3295 2.4530 -1.1788 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9312 2.7571 1.2439 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9487 -0.7925 0.3418 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1396 1.0365 0.6113 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5856 -2.4269 -0.2590 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3911 -0.0351 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7330 0.6127 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8599 -0.2356 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4827 0.2826 1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9058 -0.0404 -1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3411 -1.1431 0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7528 0.4853 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4349 -0.7323 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8581 -1.0552 -1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6226 -1.4012 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7153 -1.3297 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1269 0.2985 -0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6081 -0.6089 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8056 -0.0236 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1739 0.1938 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1354 -0.9682 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0464 0.9184 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3464 0.7855 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3189 0.2119 -2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6560 -1.7092 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3892 1.1968 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0232 -0.9940 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9945 -1.5696 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0842 -2.0378 1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7640 0.8909 -1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1397 -2.6786 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7217 -2.9125 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7021 1.0497 -0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6588 -0.2715 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8359 -0.2957 -0.2490 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 8 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
6 16 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 15 2 0 0 0 0
11 25 1 0 0 0 0
12 17 1 0 0 0 0
12 26 1 0 0 0 0
13 18 2 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
4.2 InChl
InChI=1S/C14H16N2O3S/c1-19-13-6-2-11(3-7-13)10-16-20(17,18)14-8-4-12(15)5-9-14/h2-9,16H,10,15H2,1H3
4.3 InChlKey
RSKLWIXTGFLDDB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CNS(=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
