3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-0.1987 -0.1221 1.7753 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5829 -0.8223 -0.2954 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8141 0.9800 1.1553 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1756 0.1869 1.9485 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4993 -0.1323 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8450 -0.5928 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6352 -1.1250 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9223 1.2749 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7285 -0.0639 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7161 -1.7987 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5520 2.1364 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5907 -1.3563 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6781 1.6940 -1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1769 0.1102 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7525 -2.7038 -1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9366 3.4137 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6269 -2.2614 0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0624 2.9713 -1.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7079 -2.9352 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6917 3.8311 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9754 -0.7921 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2723 -1.8926 -1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1132 -0.2263 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9550 -1.6843 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9915 -1.6273 -1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7625 1.8330 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5582 -0.8380 2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2264 1.0439 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8174 -3.2263 -2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4290 4.0824 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3725 -2.4397 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8802 3.2936 -2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5156 -3.6388 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9935 4.8246 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2271 0.1811 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5669 -0.9458 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3313 -1.8983 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0088 -2.8705 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6739 -1.7619 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 14 2 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
12 17 2 0 0 0 0
12 27 1 0 0 0 0
13 18 2 0 0 0 0
13 28 1 0 0 0 0
15 19 2 0 0 0 0
15 29 1 0 0 0 0
16 20 2 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 20 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 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
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
4.2 InChl
InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
4.3 InChlKey
MWKVXOJATACCCH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=NOC(C1)(C2=CC=CC=C2)C3=CC=CC=C3
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
