3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-2.4901 0.3123 2.0114 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8957 0.4455 1.6772 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0358 0.6238 3.3531 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4923 3.7487 -1.7401 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9552 -1.2590 1.5562 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3997 -0.7940 0.8838 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0565 -1.6487 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5953 1.3436 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9189 -1.8703 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3244 -1.8062 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3471 1.8151 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1619 1.6575 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0496 -2.2492 -1.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4213 -1.7138 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3582 2.6282 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4563 2.4704 -1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4550 -2.1852 -1.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1962 2.9558 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3176 -2.4066 -2.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5053 -1.3028 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8558 -1.1261 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1871 -1.7603 1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7680 -0.3297 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7751 4.2096 -1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4690 -1.5626 1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0239 -0.1959 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1790 -1.6589 2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2244 -1.6623 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1032 1.5623 2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1411 1.2933 -0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1889 -2.4509 -2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5174 -1.9484 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3328 2.9674 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8931 2.7221 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4421 -2.3138 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4199 -2.7073 -3.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4099 -1.0284 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5201 -2.4130 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5316 0.1809 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7015 4.8514 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1794 4.8260 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4727 3.3779 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7932 -2.0373 2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7852 0.4170 -0.7402 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 18 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
6 25 2 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 17 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
12 16 2 0 0 0 0
12 30 1 0 0 0 0
13 19 1 0 0 0 0
13 31 1 0 0 0 0
14 20 2 0 0 0 0
14 32 1 0 0 0 0
15 18 2 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 38 1 0 0 0 0
23 26 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methoxy-N-[2-[(E)-2-pyridin-4-ylethenyl]phenyl]benzenesulfonamide
4.2 InChl
InChI=1S/C20H18N2O3S/c1-25-18-8-10-19(11-9-18)26(23,24)22-20-5-3-2-4-17(20)7-6-16-12-14-21-15-13-16/h2-15,22H,1H3/b7-6+
4.3 InChlKey
CIJCDFMGZYKSSC-VOTSOKGWSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C=CC3=CC=NC=C3
4.5 lsomeric SMILES
COC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2/C=C/C3=CC=NC=C3
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
