3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-0.2017 -1.2116 -1.2631 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6149 -2.6052 -1.3896 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2730 -0.5169 -2.4548 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6351 1.2055 -0.4873 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3404 -2.9723 1.2140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9945 -1.0703 -0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0654 -0.0475 -0.6779 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7515 1.8847 0.9887 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5375 -0.3026 -0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9025 0.0249 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6440 1.0650 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4983 -0.9435 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1072 -2.0181 1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6638 1.2589 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7110 1.7915 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5654 -0.2170 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6717 1.1505 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7912 1.9745 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1841 -1.7912 2.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2387 3.3406 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9062 1.5860 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4323 -2.0063 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8122 1.5920 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7823 2.8567 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3071 -0.7276 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1707 -1.7920 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1587 -2.6039 2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0105 -0.8508 2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1738 3.3242 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4078 3.9000 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4926 3.8810 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8283 2.8765 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4474 1.4206 1.5572 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 6 1 0 0 0 0
1 9 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
5 13 2 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 10 2 0 0 0 0
8 17 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
12 16 2 0 0 0 0
12 22 1 0 0 0 0
13 19 1 0 0 0 0
14 18 2 0 0 0 0
14 23 1 0 0 0 0
15 17 2 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
18 20 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-aminophenyl)sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
4.2 InChl
InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15(9(2)16)20(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3
4.3 InChlKey
WOTJLXVSBKKTTH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NO1)N(C(=O)C)S(=O)(=O)C2=CC=C(C=C2)N
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
