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
1.6646 -1.7255 0.2514 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.2227 -1.3172 0.3173 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2486 -1.7611 1.6405 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9997 -2.9424 -0.4623 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3504 2.5564 0.6493 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2364 2.2242 -0.4463 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5322 -0.8103 -0.6777 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.9500 0.0217 -0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0843 1.2205 -0.1554 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0559 -0.6545 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8098 0.7233 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3517 0.5364 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4255 1.2536 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3418 -1.1909 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6282 -0.9339 -2.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9233 1.5737 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0269 1.0327 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4293 -0.3255 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2217 1.0530 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3612 0.1362 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6921 -0.4389 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4203 0.8888 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9887 -1.1205 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5113 -2.2627 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1844 -0.3802 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5830 -0.5449 -2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5221 -1.9824 -2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8038 2.6544 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4397 -0.7227 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0722 1.7274 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6119 -0.9242 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4185 2.8314 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1645 1.6658 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1271 -1.9032 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0578 -1.5783 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8205 -0.4149 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 17 2 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
8 31 1 0 0 0 0
9 20 2 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
18 19 2 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
23 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-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
4.2 InChl
InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
4.3 InChlKey
ZRVUJXDFFKFLMG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)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