3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
1.0980 -3.0612 0.7833 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9367 4.5032 -0.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6033 0.4886 -0.1497 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1306 -2.0631 -0.6872 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1103 -2.3509 -1.6837 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2781 -2.8948 0.6856 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7634 -0.8938 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4533 -1.5898 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7078 -1.8602 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0646 0.4934 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7805 -1.0537 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1762 -1.8657 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1504 1.3659 1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2713 0.9683 -1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3591 -0.9944 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4799 -0.5969 1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4431 2.7135 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5641 2.3159 -1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 3.1884 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6449 -0.4752 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7657 -0.0779 1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3481 -0.0169 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7746 -2.1020 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0104 5.3392 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1386 0.5202 -1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5228 -2.6624 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5469 -0.9076 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9912 1.0109 2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2075 0.3015 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8225 -1.3473 -1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0394 -0.6368 2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4945 3.3358 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7243 2.6800 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0369 -0.4571 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3087 0.2777 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5007 -2.2415 -1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8226 5.0326 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0467 5.3968 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2472 6.3501 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2513 -0.4881 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5535 1.1741 -2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1426 0.9517 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 22 1 0 0 0 0
3 25 1 0 0 0 0
4 23 1 0 0 0 0
4 36 1 0 0 0 0
5 23 2 0 0 0 0
6 8 2 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 23 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 18 2 0 0 0 0
14 29 1 0 0 0 0
15 20 1 0 0 0 0
15 30 1 0 0 0 0
16 21 2 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetic acid
4.2 InChl
InChI=1S/C19H17NO5/c1-23-14-7-3-12(4-8-14)18-16(11-17(21)22)25-20-19(18)13-5-9-15(24-2)10-6-13/h3-10H,11H2,1-2H3,(H,21,22)
4.3 InChlKey
DJEIHHYCDCTAAH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=C(ON=C2C3=CC=C(C=C3)OC)CC(=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
