3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
2.7509 1.4189 -0.9119 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1382 0.2537 -1.3005 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5125 -0.7983 -1.8061 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6979 0.3559 0.4268 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3454 -1.7872 1.2192 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5686 -2.2553 1.2912 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3832 1.6639 -0.9309 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9894 0.2607 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8047 -0.2764 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8390 0.6383 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3966 -0.1468 -0.1330 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5839 0.5637 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3713 -0.0877 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1791 1.1432 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1071 0.4352 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7538 -0.1597 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3490 0.4199 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5617 1.0714 1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6505 -1.4934 0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7380 -2.1936 -1.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2266 0.9738 1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4645 -1.2391 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9159 -0.5424 -1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5785 1.6540 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1301 1.5300 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1473 0.0950 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6018 0.1373 2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9544 1.5436 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0476 -0.0743 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2681 -2.6245 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3616 -2.5563 -2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2631 -2.3727 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7897 -2.7403 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3116 0.8272 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8577 0.4918 2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0521 2.0552 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 11 1 0 0 0 0
2 29 1 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
4 17 1 0 0 0 0
4 21 1 0 0 0 0
5 19 1 0 0 0 0
5 30 1 0 0 0 0
6 19 2 0 0 0 0
7 10 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
14 18 2 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 28 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,4-dimethoxyphenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazole-4-carboxylic acid
4.2 InChl
InChI=1S/C14H15NO6/c1-7(16)13-11(14(17)18)12(15-21-13)8-4-5-9(19-2)10(6-8)20-3/h4-7,16H,1-3H3,(H,17,18)/t7-/m0/s1
4.3 InChlKey
PCGCECFABXTRCT-ZETCQYMHSA-N
4.4 Canonical SMILES
C[C@@H](C1=C(C(=NO1)C2=CC(=C(C=C2)OC)OC)C(=O)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
