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
-2.9801 -2.1926 -0.1496 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4284 -1.1106 0.7095 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9538 0.7586 -0.5818 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7217 -2.5697 0.3904 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7270 1.8462 -0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3544 -0.2369 0.5377 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2275 0.3045 -0.0721 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4810 0.0688 -0.9089 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6012 0.3109 0.6236 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2144 0.8719 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8387 -0.1700 -1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9297 1.4120 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0548 -0.1010 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1678 0.6554 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8437 0.1682 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3282 -0.4125 -1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4147 1.0855 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0989 -1.4136 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8474 -1.2319 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6424 1.1632 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2277 -1.0988 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0228 1.2964 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6481 0.7203 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8687 -0.1241 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.6325 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 1.1249 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0254 1.7509 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3800 -1.0934 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6972 0.6002 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8033 2.3235 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5322 1.5935 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2417 1.7405 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5456 0.2466 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8091 -0.6519 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5017 -1.2548 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5889 0.2525 1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9599 1.9539 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4581 -2.2397 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0677 2.0703 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4441 2.2982 0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5336 -0.8728 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7683 0.4891 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9036 -0.9392 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8426 -0.5393 -1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 18 2 0 0 0 0
5 23 2 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
8 41 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 17 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 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
22 40 1 0 0 0 0
23 24 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
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
4.2 InChl
InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
4.3 InChlKey
TYZROVQLWOKYKF-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F
4.5 lsomeric SMILES
CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F
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
