3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
-0.0800 2.0311 -0.0993 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.4166 -1.9437 1.9219 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5797 -3.8443 -0.0991 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6735 -1.7442 0.1574 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6295 -1.6760 -0.7921 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4469 0.7915 0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0872 -0.5522 -0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0647 0.5303 0.0435 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4015 -0.1329 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5967 1.2311 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4770 -1.0853 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8037 2.0173 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6964 0.5032 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4390 -1.0565 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5589 -2.0395 -1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6755 1.8510 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0988 2.9438 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4829 -1.9816 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6027 -2.9648 -1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5647 -2.9358 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4162 -0.2035 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9721 -0.5553 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8426 2.6112 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2661 3.7039 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1378 3.5376 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3611 -1.1113 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8265 1.0346 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7163 -0.7812 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1817 1.3646 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1266 0.4568 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3765 -0.3235 1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8185 -2.0750 -1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4605 1.1400 -2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4404 3.0838 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4421 1.4712 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6548 -3.7024 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5208 2.4828 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4974 4.4234 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0468 4.1292 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0480 -2.0761 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1290 1.7568 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4886 2.3295 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2016 -1.2181 2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4741 -4.4240 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1649 -2.4758 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5416 1.6841 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 18 1 0 0 0 0
2 43 1 0 0 0 0
3 20 1 0 0 0 0
3 44 1 0 0 0 0
4 22 2 0 0 0 0
5 28 1 0 0 0 0
5 45 1 0 0 0 0
6 30 1 0 0 0 0
6 46 1 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
8 35 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
15 19 2 0 0 0 0
15 32 1 0 0 0 0
16 23 1 0 0 0 0
16 33 1 0 0 0 0
17 24 2 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
21 22 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
26 28 1 0 0 0 0
26 40 1 0 0 0 0
27 29 2 0 0 0 0
27 41 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(3,4-dihydroxyphenyl)-5-phenyl-1,3-thiazol-2-yl]-3,4-dihydroxybenzamide
4.2 InChl
InChI=1S/C22H16N2O5S/c25-15-8-6-13(10-17(15)27)19-20(12-4-2-1-3-5-12)30-22(23-19)24-21(29)14-7-9-16(26)18(28)11-14/h1-11,25-28H,(H,23,24,29)
4.3 InChlKey
LGGDLPSXAGQFSG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C(N=C(S2)NC(=O)C3=CC(=C(C=C3)O)O)C4=CC(=C(C=C4)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
