3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 0 0 0 0 0 0999 V2000
3.4122 0.0173 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4155 0.0138 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6652 2.2636 0.0710 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6707 2.2599 0.0703 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3957 1.2474 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4001 1.2460 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8382 1.2481 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8368 1.2452 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7461 0.2932 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7438 0.2959 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8952 1.6571 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9000 1.6522 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6986 0.0397 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6962 0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6976 2.4546 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6973 2.4538 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6257 -0.8377 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6281 -0.8434 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1294 2.4557 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1351 2.4496 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8858 -0.7340 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8821 -0.7337 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2336 -2.0569 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2300 -2.0541 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7421 -1.8346 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7380 -1.8345 -0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0900 -3.1574 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0861 -3.1549 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3443 -3.0461 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3401 -3.0451 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2064 -0.9211 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2027 -0.9226 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2197 3.4079 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2197 3.4071 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5646 2.5273 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9248 3.4737 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8717 2.0212 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9320 3.4671 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5680 2.5228 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8786 2.0136 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2206 0.1886 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2155 0.1880 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2643 -2.1706 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2612 -2.1653 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7172 -1.7496 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7128 -1.7507 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7811 -4.1006 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7771 -4.0973 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0107 -3.9032 -0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0063 -3.9024 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 7 2 0 0 0 0
3 11 1 0 0 0 0
4 8 2 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 13 2 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 14 2 0 0 0 0
6 16 1 0 0 0 0
9 11 2 0 0 0 0
9 17 1 0 0 0 0
10 12 2 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
21 41 1 0 0 0 0
22 26 1 0 0 0 0
22 42 1 0 0 0 0
23 27 2 0 0 0 0
23 43 1 0 0 0 0
24 28 2 0 0 0 0
24 44 1 0 0 0 0
25 29 2 0 0 0 0
25 45 1 0 0 0 0
26 30 2 0 0 0 0
26 46 1 0 0 0 0
27 29 1 0 0 0 0
27 47 1 0 0 0 0
28 30 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-2-[4-(4-methyl-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole
4.2 InChl
InChI=1S/C26H20N2O2/c1-17-23(19-9-5-3-6-10-19)29-25(27-17)21-13-15-22(16-14-21)26-28-18(2)24(30-26)20-11-7-4-8-12-20/h3-16H,1-2H3
4.3 InChlKey
VLDFXDUAENINOO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(OC(=N1)C2=CC=C(C=C2)C3=NC(=C(O3)C4=CC=CC=C4)C)C5=CC=CC=C5
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
