3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-2.0483 2.1802 1.0969 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5701 -0.2065 2.0252 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1441 3.1191 1.2493 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0873 2.0146 2.1703 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4613 -3.1132 -0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2314 2.5107 -0.3823 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6062 -1.3087 0.0222 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3215 1.5352 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5988 0.8552 -2.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7557 0.3193 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8557 1.2672 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7699 0.5975 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3011 -0.0927 -2.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4784 -0.3606 -1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9677 0.0428 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8516 1.1239 -2.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0627 -0.5674 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0458 0.5153 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2139 -0.3804 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6313 -1.8143 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6143 -0.7317 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0217 0.1768 1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9071 -1.8965 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1730 -0.5534 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6822 -4.2627 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5139 -0.9696 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7675 3.0324 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0728 1.8393 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0995 -0.6330 -3.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1538 -1.1128 -2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9508 0.4498 -3.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8456 2.1470 -3.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7391 0.9797 -2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0687 -0.5271 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6111 1.4092 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4075 -0.5441 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0269 -2.6779 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6075 -0.7896 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2427 0.4615 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2757 -5.1428 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4888 -4.3237 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7608 -4.3064 -0.2667 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 6 1 0 0 0 0
1 12 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
5 23 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
7 26 3 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 28 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 14 2 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 22 2 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
19 24 2 0 0 0 0
19 36 1 0 0 0 0
20 23 2 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
24 26 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-(5-cyanothiophen-3-yl)-2-methylphenyl]-4-methoxybenzenesulfonamide
4.2 InChl
InChI=1S/C19H16N2O3S2/c1-13-3-4-14(15-9-17(11-20)25-12-15)10-19(13)21-26(22,23)18-7-5-16(24-2)6-8-18/h3-10,12,21H,1-2H3
4.3 InChlKey
STJKZARVVAISJM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C2=CSC(=C2)C#N)NS(=O)(=O)C3=CC=C(C=C3)OC
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
