3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
0.1603 -3.1798 -0.6207 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9835 -1.9573 -1.4061 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5214 -0.1506 -1.9434 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7338 -1.5456 0.7589 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2547 -2.2982 -0.7791 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6616 -2.6965 0.4357 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1815 -1.7364 1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2664 -1.4984 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8532 -2.0409 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2807 -0.4380 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9521 -0.8477 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9880 0.5744 0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8743 1.4420 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8670 0.1936 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6499 -0.0730 1.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8227 1.1902 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6057 0.9236 1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6544 1.5021 1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0645 2.1836 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1921 1.5552 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6246 2.3041 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0349 2.9855 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8149 3.0457 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4372 0.5625 -2.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0018 -3.5422 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6116 -2.2423 2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3037 -0.8192 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7775 -1.4266 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0825 -0.8384 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9557 1.0344 0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9302 0.5490 2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5497 -1.7118 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2151 -0.5526 2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2845 1.6860 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8945 1.2070 2.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5069 0.9561 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0097 2.1430 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9364 2.3308 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3225 2.3575 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1825 3.5623 -2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0129 3.6699 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2972 0.1889 -3.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6616 1.6327 -2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5123 0.3976 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 9 2 0 0 0 0
3 14 1 0 0 0 0
3 24 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 32 1 0 0 0 0
5 8 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
10 14 1 0 0 0 0
10 15 2 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 20 2 0 0 0 0
17 35 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
19 22 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-3-(2-methoxyphenyl)-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
4.2 InChl
InChI=1S/C19H20N2O3/c1-23-17-10-6-5-9-15(17)16-13-18(24-21-16)19(22)20-12-11-14-7-3-2-4-8-14/h2-10,18H,11-13H2,1H3,(H,20,22)/t18-/m0/s1
4.3 InChlKey
ASZHOLKJDFTUAS-SFHVURJKSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C2=NO[C@@H](C2)C(=O)NCCC3=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
