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
1.5057 1.5407 -0.2420 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3210 1.6992 -1.6729 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5716 2.2503 0.4406 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5456 -2.2275 0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3679 -1.4131 -0.2658 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6133 -0.1438 0.1071 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0461 1.9116 0.5575 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9712 -0.7403 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4572 -1.0064 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8750 -0.3470 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0517 1.0342 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9110 -1.8277 -1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4362 -1.2886 1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0015 -1.1626 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3435 1.5754 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2838 -0.6110 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4552 0.7564 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6806 0.0255 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2093 2.9073 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9252 -2.0226 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5505 -2.7908 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3081 -1.5271 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4673 -0.4930 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4425 -1.7121 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7733 -2.0729 1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8893 -2.2356 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4947 2.6399 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4513 1.1902 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0668 -2.3308 -0.3806 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 7 1 0 0 0 0
4 9 2 0 0 0 0
5 16 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
17 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
4.2 InChl
InChI=1S/C10H12N2O4S/c1-6(2)12-10(14)8-5-7(13)3-4-9(8)11-17(12,15)16/h3-6,11,13H,1-2H3
4.3 InChlKey
PVKWIOBXPPFARA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C(=O)C2=C(C=CC(=C2)O)NS1(=O)=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
