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
-7.3111 -0.6776 0.5809 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9929 2.1563 0.1145 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4222 1.1183 -0.7494 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7019 2.5677 -0.4607 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7315 -1.8466 0.1159 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3585 0.2280 -0.5431 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2232 -0.3559 0.1121 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4958 -0.0337 0.8989 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6105 -0.2984 -0.6262 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2285 -0.8799 -0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7997 0.1574 1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9027 -1.4941 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0483 0.0817 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1877 -0.5998 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8398 -0.2091 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2251 0.6552 1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3457 -1.1548 -0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0905 1.4124 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8519 1.2091 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6228 -1.1894 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2300 1.0657 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0009 -1.3328 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6674 -0.7064 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8994 0.1269 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2954 -0.6346 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0777 -1.1627 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0516 -1.7438 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2148 0.9912 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7705 -0.6312 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8634 -2.3702 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4013 -1.7683 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2473 -1.6816 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5688 -0.1641 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6251 1.0391 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2517 1.4723 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3807 -0.3328 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8270 -2.0221 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4731 2.2218 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0393 -2.0944 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4103 -2.3404 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5600 0.9179 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7849 -0.5145 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9841 0.8757 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8453 0.6279 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 21 1 0 0 0 0
3 9 1 0 0 0 0
3 18 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-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
4.2 InChl
InChI=1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
4.3 InChlKey
FNDDDNOJWPQCBZ-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCSCC3)F
4.5 lsomeric SMILES
CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCSCC3)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
