3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-8.2244 0.5315 -0.5703 F 0 0 0 0 0 0 0 0 0 0 0 0
7.7236 0.9511 -0.5197 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3182 -1.4384 0.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1656 1.3613 0.6009 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2766 -0.4599 -0.1684 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6908 -0.8806 0.7327 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9396 -1.4546 0.4262 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0158 -0.5073 -1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5342 0.8142 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8450 -0.6474 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5048 -0.2975 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0345 0.9938 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1011 -0.6869 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8052 0.1848 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6096 -0.1781 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6702 0.6950 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7414 -0.1529 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1528 0.0232 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6938 1.3077 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0008 -1.0880 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0665 1.4789 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3734 -0.9166 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9063 0.3667 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8740 -1.4786 -1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6516 0.2723 -2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1434 1.6540 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0879 0.8519 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4361 0.1449 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6737 -1.5964 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9284 -1.1090 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0491 -0.2731 -2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2328 1.9698 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4435 0.2271 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2059 0.2318 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4555 -1.5201 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3350 -1.8320 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6699 1.7742 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0657 2.1940 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6243 -2.1041 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4821 2.4779 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0281 -1.7820 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
4 14 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 36 1 0 0 0 0
7 15 2 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-1,2-oxazole-3-carboxamide
4.2 InChl
InChI=1S/C16H18FN3O3/c17-13-3-1-12(2-4-13)15-11-14(19-23-15)16(21)18-5-6-20-7-9-22-10-8-20/h1-4,11H,5-10H2,(H,18,21)
4.3 InChlKey
XLLYKXKCIKZHEP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1CCNC(=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
