3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
7.4702 0.2303 -0.9272 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5361 -1.3815 0.3098 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6662 1.6381 1.2565 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3897 -0.5648 1.2740 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1843 -1.3157 0.6252 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9168 -1.0702 -1.4073 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7719 -0.2848 1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0447 -0.1268 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4494 -0.0351 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5725 -0.0963 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0705 -0.0138 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0707 0.7818 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3945 0.4210 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0727 1.2117 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1842 -1.1925 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7043 1.1583 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1843 -1.1708 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4310 1.3014 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5425 -1.1030 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1660 0.1440 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4502 1.3020 -1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0309 0.1668 -1.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8317 0.6078 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1587 -1.1266 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1584 1.8568 0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1290 -1.5373 1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5268 2.1309 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7343 -2.1816 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2412 2.0316 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1087 -2.1751 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9170 2.2719 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1153 -2.0036 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5739 2.2719 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6228 0.2254 -2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 13 2 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 26 1 0 0 0 0
5 11 2 0 0 0 0
6 17 1 0 0 0 0
6 22 2 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
12 25 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
15 19 2 0 0 0 0
15 28 1 0 0 0 0
16 21 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
4.2 InChl
InChI=1S/C16H12FN3O2/c17-13-5-3-12(4-6-13)15-8-14(20-22-15)16(21)19-10-11-2-1-7-18-9-11/h1-9H,10H2,(H,19,21)
4.3 InChlKey
LVPIQIMXXAPFFU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CN=C1)CNC(=O)C2=NOC(=C2)C3=CC=C(C=C3)F
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
