3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
-0.9729 -1.1650 0.2756 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4633 -0.7211 1.5600 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6242 -2.4857 -0.2138 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6823 -1.3617 -2.8167 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8616 -0.9907 0.5406 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5070 -2.1949 0.3604 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.6353 0.0407 -0.9242 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4856 -1.4359 0.4142 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.4382 1.3886 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7411 -1.1131 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8289 1.8619 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5444 2.2342 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5403 -0.2337 -2.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3495 -0.2512 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4771 -1.9352 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9896 3.1807 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0065 1.0059 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3835 3.5530 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1166 4.0263 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7423 -0.2101 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8700 -1.8940 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5025 -1.0314 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2395 0.9252 -3.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0832 1.0924 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2650 0.2144 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5237 -0.4909 -0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0918 0.1129 1.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6422 -1.3165 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2040 -0.7194 1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4427 -0.0858 1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5356 1.8862 -0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7747 0.3966 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0040 -2.6074 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9622 3.5938 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9657 0.2370 -0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2441 4.2127 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0089 5.0550 0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1683 0.4832 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4572 -2.5347 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0231 1.6835 -3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2143 0.5640 -4.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7378 1.3571 -3.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1067 1.8297 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9137 -0.4218 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8970 0.6617 2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9259 -1.9000 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9044 -0.8609 2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1785 -0.3487 2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1966 0.9544 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5297 -0.1849 1.3919 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 7 1 0 0 0 0
1 10 1 0 0 0 0
4 13 2 0 0 0 0
5 22 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 28 2 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 31 1 0 0 0 0
13 23 1 0 0 0 0
14 20 1 0 0 0 0
14 32 1 0 0 0 0
15 21 2 0 0 0 0
15 33 1 0 0 0 0
16 19 1 0 0 0 0
16 34 1 0 0 0 0
17 24 2 0 0 0 0
17 35 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
M CHG 2 6 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
N-(4-methoxyphenyl)sulfonyl-N-[2-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]acetamide
4.2 InChl
InChI=1S/C22H20N2O5S/c1-17(25)24(30(27,28)21-11-9-20(29-2)10-12-21)22-6-4-3-5-19(22)8-7-18-13-15-23(26)16-14-18/h3-16H,1-2H3/b8-7+
4.3 InChlKey
OCKHRKSTDPOHEN-BQYQJAHWSA-N
4.4 Canonical SMILES
CC(=O)N(C1=CC=CC=C1C=CC2=CC=[N+](C=C2)[O-])S(=O)(=O)C3=CC=C(C=C3)OC
4.5 lsomeric SMILES
CC(=O)N(C1=CC=CC=C1/C=C/C2=CC=[N+](C=C2)[O-])S(=O)(=O)C3=CC=C(C=C3)OC
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
