3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-2.0146 1.7210 -0.2767 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4154 2.9256 0.4238 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6113 1.7623 -1.6694 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4513 -2.5398 -0.6212 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1196 -2.0410 0.4496 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1956 0.0554 -0.1705 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8232 0.8867 0.6553 N 0 0 2 0 0 0 0 0 0 0 0 0
1.6989 0.1934 -0.0176 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7775 1.3123 -0.3117 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3396 0.5710 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0124 -0.7894 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5670 -0.4533 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5996 -1.2378 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6545 1.0312 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9167 1.0236 2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0734 -1.7030 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8386 -0.8671 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6886 0.1041 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3999 -1.2593 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1141 0.1617 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7334 -1.0574 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1228 -1.0983 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8403 0.0646 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1269 1.2334 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8872 2.0908 -0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8445 0.5838 2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0698 0.5250 2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8709 2.0802 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8901 -2.7743 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7204 0.4415 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2087 -1.9818 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2991 1.1131 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5049 -2.7595 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2445 -1.9957 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6364 -2.0403 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6349 2.1707 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5087 -0.8495 0.0011 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 7 1 0 0 0 0
1 10 1 0 0 0 0
4 13 1 0 0 0 0
4 33 1 0 0 0 0
5 17 2 0 0 0 0
6 23 1 0 0 0 0
6 37 1 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 32 1 0 0 0 0
9 20 2 0 0 0 0
9 24 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 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
20 21 1 0 0 0 0
21 22 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 24 2 0 0 0 0
24 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-N-(5-hydroxypyridin-2-yl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
4.2 InChl
InChI=1S/C15H13N3O5S/c1-18-13(15(21)17-12-7-6-9(19)8-16-12)14(20)10-4-2-3-5-11(10)24(18,22)23/h2-8,19-20H,1H3,(H,16,17,21)
4.3 InChlKey
CCKOORANQAQKKV-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=NC=C(C=C3)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
