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
-8.5849 0.5697 -0.6031 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.7383 0.9602 -0.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3001 -1.4442 0.2491 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1811 1.3573 0.6090 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2932 -0.4552 -0.1747 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7088 -0.8847 0.7280 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9213 -1.4598 0.4213 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0311 -0.4950 -1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5502 0.8154 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8616 -0.6431 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5201 -0.2850 -1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0506 0.9954 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1192 -0.6906 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8219 0.1806 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5926 -0.1829 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6544 0.6900 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7248 -0.1585 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1366 0.0170 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6791 1.3014 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9831 -1.0949 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0523 1.4720 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3562 -0.9242 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8907 0.3592 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8898 -1.4638 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6653 0.2879 -2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1579 1.6579 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1050 0.8472 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4512 0.1523 -1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6907 -1.5894 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9453 -1.0993 -0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0633 -0.2549 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2483 1.9692 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4611 0.2255 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2236 0.2250 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4751 -1.5267 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3541 -1.8363 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6553 1.7694 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0518 2.1882 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6051 -2.1109 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4552 2.4779 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9980 -1.8002 -0.3219 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-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,2-oxazole-3-carboxamide
4.2 InChl
InChI=1S/C16H18ClN3O3/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
XTFHJUUQKYJPIE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1CCNC(=O)C2=NOC(=C2)C3=CC=C(C=C3)Cl
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
