3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-2.8795 1.5625 0.2888 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8782 -2.4775 0.1081 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7845 2.3809 -0.4928 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6094 1.8328 1.6862 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9759 -2.3765 -0.3996 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9900 -0.1366 -2.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9374 -0.1918 0.4378 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4116 1.3428 -0.5633 N 0 0 2 0 0 0 0 0 0 0 0 0
1.4441 0.0027 0.2297 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4565 0.0138 1.4983 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6371 0.0352 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7863 0.0312 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8847 -1.0718 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4972 -1.0974 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9880 -0.2218 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6130 2.5683 -0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6474 -0.0444 -0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2570 -1.5689 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8583 -0.0459 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5440 -0.1535 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9328 -0.2030 -0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5844 -0.1441 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8076 -0.0369 1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7253 0.5216 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 3.4502 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0927 2.4945 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1141 2.7175 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1980 -2.0657 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9928 0.0825 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0351 -2.3225 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1082 -0.2041 -1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4976 -0.2877 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2625 0.0125 2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2999 -0.2670 -0.4617 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 8 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
5 14 1 0 0 0 0
5 30 1 0 0 0 0
6 17 2 0 0 0 0
7 22 1 0 0 0 0
7 34 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
9 29 1 0 0 0 0
10 19 2 0 0 0 0
10 23 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
15 18 2 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
18 28 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 31 1 0 0 0 0
21 22 1 0 0 0 0
21 32 1 0 0 0 0
22 23 2 0 0 0 0
23 33 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-dioxothieno[2,3-e]thiazine-3-carboxamide
4.2 InChl
InChI=1S/C13H11N3O5S2/c1-16-10(13(19)15-9-3-2-7(17)6-14-9)11(18)12-8(4-5-22-12)23(16,20)21/h2-6,17-18H,1H3,(H,14,15,19)
4.3 InChlKey
VJMIVXXTLGMNIX-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=C(C2=C(S1(=O)=O)C=CS2)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
