3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 0 0 0 0 0 0999 V2000
1.5068 1.9917 0.3703 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.2223 -0.6311 0.6298 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2453 -2.8791 -0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3792 -0.4926 0.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1344 -0.9349 0.1272 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1485 1.0712 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3502 0.6932 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0475 -0.1632 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5975 1.7953 1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3416 2.0171 -1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8069 -0.5740 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5714 -1.4162 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1392 -1.7127 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5358 0.0312 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9542 1.3029 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2266 -0.0988 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4309 1.1669 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0606 2.7375 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6612 2.0561 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7548 2.9373 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0387 1.5295 -2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3813 2.3388 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2293 -2.2693 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8582 -0.3908 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8449 1.0784 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3258 -1.9228 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8182 1.9329 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8147 1.2919 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9655 -0.2139 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 29 1 0 0 0 0
3 13 2 0 0 0 0
4 16 2 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 2 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
12 13 1 0 0 0 0
12 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(hydroxymethyl)-8,8-dimethyl-4H-1,4-benzothiazine-3,5-dione
4.2 InChl
InChI=1S/C11H13NO3S/c1-11(2)6(4-13)3-7(14)9-10(11)16-5-8(15)12-9/h3,13H,4-5H2,1-2H3,(H,12,15)
4.3 InChlKey
DNLBWKAXMIGTSS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(=CC(=O)C2=C1SCC(=O)N2)CO)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
