3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
1.7063 -1.7201 0.2766 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3103 -1.7610 1.6713 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1062 -2.9244 -0.4250 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1364 2.5400 0.6207 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4385 2.0355 -0.4365 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5089 -0.8888 -0.6500 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.0111 -0.1999 0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0865 -1.3224 0.3387 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0287 -0.5675 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6987 0.7922 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2525 0.4512 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2852 1.2378 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3443 -1.0253 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5941 -1.0274 -2.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7575 1.7078 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1542 0.8621 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3762 -0.0963 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0847 1.2666 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4262 -0.1709 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0483 1.0475 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4374 1.0865 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4358 -1.2456 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1518 -0.0776 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 -2.0844 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2564 -0.5309 -2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5189 -0.5866 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 -2.0845 -2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5720 2.7787 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4085 -0.4317 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8918 1.9906 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6087 -1.1189 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1897 2.7579 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5623 1.9867 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9640 2.0215 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9458 -2.1806 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2350 -0.0707 0.2098 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 12 1 0 0 0 0
4 32 1 0 0 0 0
5 16 2 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
7 31 1 0 0 0 0
8 19 1 0 0 0 0
8 22 2 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
17 18 2 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide
4.2 InChl
InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
4.3 InChlKey
QYSPLQLAKJAUJT-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3
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
