3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
0.9296 -1.5872 -0.0312 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0511 -0.4421 -1.2277 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3330 -1.5666 1.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0318 -2.8194 -0.7886 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6853 2.6034 0.6464 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8600 2.9715 -0.2449 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2111 -0.3661 -1.0191 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.7691 0.3490 0.8911 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8771 1.1137 -1.2458 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5467 -0.9246 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6729 0.4689 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3219 0.9592 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4815 1.3475 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6426 -1.7828 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4734 -0.4506 -2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9659 0.9928 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8620 1.8068 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9152 -1.2374 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0772 0.1463 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7040 0.4761 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8445 -0.4083 1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6315 -0.9125 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8454 1.0161 1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8433 -1.7536 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5237 -2.8609 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0457 -1.3773 -2.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5480 -0.4288 -2.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 0.3799 -3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1356 2.0663 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7822 -1.8883 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0718 0.5705 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8664 3.1188 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9779 -0.5420 2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1346 0.8161 2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9002 2.1034 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8273 0.6437 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7208 -1.2611 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0530 -1.9408 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7136 -2.7238 0.0421 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 22 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 20 1 0 0 0 0
8 21 1 0 0 0 0
8 23 1 0 0 0 0
9 17 1 0 0 0 0
9 20 2 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 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
18 19 2 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
21 22 2 0 0 0 0
21 33 1 0 0 0 0
22 24 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
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3,5-dimethyl-1,3-thiazol-2-ylidene)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
4.2 InChl
InChI=1S/C15H15N3O4S2/c1-9-8-17(2)15(23-9)16-14(20)12-13(19)10-6-4-5-7-11(10)24(21,22)18(12)3/h4-8,19H,1-3H3
4.3 InChlKey
FKCKPQZEMYTSCC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN(C(=NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O)S1)C
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
