3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-2.8073 -1.4231 0.5044 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5303 4.2505 -0.3274 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.1688 -1.6191 0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4543 -1.7610 1.8699 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7261 -2.1944 -0.5929 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8389 -0.9558 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0757 0.4730 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3693 -1.2820 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5674 0.8047 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3344 -1.8846 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7332 -1.8294 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6771 -1.0308 -1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3736 -2.1326 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3175 -1.3338 -1.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8080 2.2365 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4221 0.2861 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1131 0.9974 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4384 0.8750 1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8098 2.3445 -0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1353 2.2221 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8210 2.9568 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2969 -1.0946 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3404 -1.6721 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6427 0.5999 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5611 1.1843 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0078 0.6644 -0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0822 0.1193 0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2768 -2.0299 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1753 -0.5997 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1018 -2.5866 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2245 -1.1339 -2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0857 -2.3469 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8809 2.4513 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3338 2.9483 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4058 2.4038 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8799 0.5371 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8976 0.3253 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3419 2.9164 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3662 2.6996 1.4296 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 16 1 0 0 0 0
2 21 1 0 0 0 0
5 10 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 15 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-butylphenyl)-4-fluorobenzenesulfonamide
4.2 InChl
InChI=1S/C16H18FNO2S/c1-2-3-4-13-5-9-15(10-6-13)18-21(19,20)16-11-7-14(17)8-12-16/h5-12,18H,2-4H2,1H3
4.3 InChlKey
CNGHPXKWPGIDSK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)F
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
