3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
4.4480 -2.8810 -2.0521 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.6596 2.9733 0.3494 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5849 4.0984 1.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3419 3.1563 -0.9258 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9515 -0.3679 2.3985 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0330 -4.3279 -0.1954 O 0 5 0 0 0 0 0 0 0 0 0 0
2.3530 1.6373 1.1877 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0903 -3.5445 0.1511 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.9682 1.1038 -0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5323 1.5798 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9200 2.3190 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4196 0.1398 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1320 0.3543 -2.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2829 2.2557 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5658 1.3083 -1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0293 2.4312 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9804 2.6885 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2634 1.7411 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8459 0.5324 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2223 -0.7099 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9605 0.7286 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0539 -0.9402 1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7184 -1.7674 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4566 -0.3289 -1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8355 -1.5769 -1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0527 -1.8559 0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3227 -2.0093 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7572 -2.5102 1.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3557 -2.8662 -0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7853 -3.3615 1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9449 2.0100 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9619 2.8472 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6061 3.0428 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4526 0.6243 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4256 -0.2492 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7413 -0.7177 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1728 0.0382 -2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8765 0.9872 -2.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5216 -0.5557 -2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0514 2.4653 1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7358 0.7757 -2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7740 3.2170 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5096 1.5245 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8869 1.3730 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4716 1.6867 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2773 -2.7598 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3308 -0.1674 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1991 -1.4721 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5377 -2.3917 2.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6550 -3.0482 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3982 -3.9235 2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 7 1 0 0 0 0
2 16 1 0 0 0 0
5 22 2 0 0 0 0
6 8 1 0 0 0 0
7 19 1 0 0 0 0
7 44 1 0 0 0 0
8 29 2 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
15 18 2 0 0 0 0
15 41 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 45 1 0 0 0 0
22 26 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
M CHG 2 6 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
4-tert-butyl-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
4.2 InChl
InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3
4.3 InChlKey
JRWROCIMSDXGOZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=[N+](C=C3)[O-]
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
