3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-0.6180 -2.6107 -0.5077 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8017 -0.6198 0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5113 -2.7357 -0.1941 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2201 1.5220 -0.9617 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3469 -0.4873 -0.8117 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4178 2.0080 -0.5615 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6984 -2.7474 -0.9313 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7793 -0.2993 -1.0314 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3470 0.7424 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0607 0.0213 -2.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8036 -1.7286 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5140 0.6839 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3875 -1.8575 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7586 0.3612 1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5671 -1.1377 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6835 -1.6492 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0402 -1.3667 1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2763 1.3421 2.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9267 2.9340 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3654 2.6555 1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0586 -0.2503 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8568 0.4816 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1449 0.8603 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5487 -0.6037 1.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6350 0.5068 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8369 -0.2251 2.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9771 1.6239 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3393 2.5759 -1.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2900 -1.2482 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6814 0.9918 -2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1416 0.0283 -2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6203 -0.7423 -3.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3971 1.2201 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5255 0.3963 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9385 1.3638 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6834 -0.6657 1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8390 -0.3644 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5229 -2.3283 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8972 -0.7906 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6091 1.0835 3.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9745 3.9427 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7653 3.4365 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4596 0.7355 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9865 -1.1726 2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6346 0.7963 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2192 -0.4996 3.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1211 2.0375 -2.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4260 3.0174 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0353 3.3941 -2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 11 2 0 0 0 0
4 27 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 19 2 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 14 2 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 16 2 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 23 2 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]-1,2-oxazole-3-carboxamide
4.2 InChl
InChI=1S/C21H21N3O4/c1-14(19-9-4-5-10-22-19)24(3)21(26)20-12-18(28-23-20)13-27-17-8-6-7-16(11-17)15(2)25/h4-12,14H,13H2,1-3H3/t14-/m0/s1
4.3 InChlKey
JMYDHMCYZKRDPD-AWEZNQCLSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=N1)N(C)C(=O)C2=NOC(=C2)COC3=CC=CC(=C3)C(=O)C
4.5 lsomeric SMILES
C[C@@H](C1=CC=CC=N1)N(C)C(=O)C2=NOC(=C2)COC3=CC=CC(=C3)C(=O)C
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
