3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 0 0 0 0 0 0999 V2000
-0.0023 1.6190 0.0001 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0238 2.3500 -1.2592 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0612 2.3490 1.2596 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8311 -1.8505 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8207 -1.8584 -0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4201 0.5999 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4354 0.5819 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9854 0.1926 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9783 0.1896 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9876 0.1932 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9805 0.1899 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1182 -0.6214 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1098 -0.6263 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1203 -0.6206 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1119 -0.6258 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6856 -1.0280 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6766 -1.0339 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5561 0.4927 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5466 0.4912 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5607 0.4906 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5512 0.4882 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5486 -0.9333 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5395 -0.9390 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5523 -0.9324 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5432 -0.9386 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2419 -2.1455 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2435 -2.1449 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2302 -2.1554 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2316 -2.1549 0.8711 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 6 1 0 0 0 0
1 7 1 0 0 0 0
4 16 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 17 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 14 2 0 0 0 0
10 20 1 0 0 0 0
11 15 2 0 0 0 0
11 21 1 0 0 0 0
12 16 2 0 0 0 0
12 22 1 0 0 0 0
13 17 2 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-aminophenyl)sulfonylaniline
4.2 InChl
InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2
4.3 InChlKey
MQJKPEGWNLWLTK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1N)S(=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
