3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 30 0 0 0 0 0 0 0999 V2000
-4.8897 1.0586 -0.4130 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0716 1.7335 0.1516 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7854 -1.8597 -0.3734 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7728 1.9321 0.2876 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3577 -0.3276 0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1154 -0.6484 0.3750 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2270 -0.6722 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0122 0.4936 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8096 0.5829 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2418 -0.7778 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4500 0.4694 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0298 -1.8122 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1976 0.7064 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2956 1.6191 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0008 -0.4300 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4178 -1.6867 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2375 1.4980 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4089 -0.4500 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4482 -1.4289 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5960 -2.7996 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7304 2.6045 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0344 -2.5786 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9510 2.4574 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1063 -1.0185 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0573 -1.7176 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9885 -2.3377 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0656 2.5988 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7473 -1.2149 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 10 2 0 0 0 0
4 13 1 0 0 0 0
4 27 1 0 0 0 0
5 15 1 0 0 0 0
5 28 1 0 0 0 0
6 11 1 0 0 0 0
6 18 2 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 13 1 0 0 0 0
11 17 2 0 0 0 0
12 16 2 0 0 0 0
12 20 1 0 0 0 0
13 15 2 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,8-dihydroxy-3-(2-methyl-1,3-thiazol-4-yl)chromen-4-one
4.2 InChl
InChI=1S/C13H9NO4S/c1-6-14-9(5-19-6)8-4-18-13-7(11(8)16)2-3-10(15)12(13)17/h2-5,15,17H,1H3
4.3 InChlKey
VMVYMIWOVFQGAH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=CS1)C2=COC3=C(C2=O)C=CC(=C3O)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
