3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-2.0022 0.2423 2.2414 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0936 -0.9548 0.1264 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1080 0.5060 3.1432 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8505 -0.5026 2.7127 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4959 1.7260 1.5295 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4266 -2.6995 0.6703 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6373 1.6822 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0860 2.1144 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6705 -0.6214 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5156 1.1493 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6634 1.1995 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2338 2.0640 -1.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0670 1.5816 -1.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8609 0.6505 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8474 -1.4401 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0196 -0.4815 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4742 2.6352 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7222 -1.9791 -1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3732 -2.1191 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5453 -1.1603 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0554 1.2928 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2838 -2.7033 -2.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1766 0.4559 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7963 -0.7941 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6945 -1.8440 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1851 2.4883 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0197 0.8913 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5672 2.3962 -2.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7158 1.5474 -2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7947 -1.5662 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6768 0.1569 1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2202 1.9079 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6080 3.5655 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6862 2.8584 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7220 -2.7551 -1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5977 -1.0426 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1312 2.3144 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5256 -2.8401 -3.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1091 -2.1428 -2.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6538 -3.6868 -2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2073 0.7655 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 14 1 0 0 0 0
2 24 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
6 25 3 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 27 1 0 0 0 0
12 13 2 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 21 2 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 20 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-(5-cyanothiophen-2-yl)-2-methylphenyl]-4-methylbenzenesulfonamide
4.2 InChl
InChI=1S/C19H16N2O2S2/c1-13-3-8-17(9-4-13)25(22,23)21-18-11-15(6-5-14(18)2)19-10-7-16(12-20)24-19/h3-11,21H,1-2H3
4.3 InChlKey
GRYXROIHHXHFND-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=CC(=C2)C3=CC=C(S3)C#N)C
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
