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
8.1411 -0.0875 -0.8407 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0012 -2.1906 -0.1682 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4119 -1.1564 0.7148 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9547 0.7894 -0.5883 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6967 -2.6021 0.3806 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3441 -0.2681 0.5444 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2327 0.3139 -0.0753 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4764 0.0602 -0.8981 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5941 0.2645 0.6399 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2103 0.8327 0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8437 -0.1474 -1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9294 1.4210 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0639 -0.1220 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1663 0.6155 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8502 0.1675 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3354 -0.3818 -1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4168 1.1033 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0809 -1.4494 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8632 -1.2463 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6435 1.1457 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2423 -1.1031 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0225 1.2889 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6719 0.6789 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6058 2.0731 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2750 0.5713 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0611 1.0786 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0281 1.7178 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3901 -1.0710 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6954 0.6277 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7957 2.3361 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5333 1.5925 1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1930 1.6991 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5493 0.1872 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8153 -0.6110 -2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5160 -1.2280 -0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5981 0.2663 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9572 1.9724 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4803 -2.2562 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0633 2.0479 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4374 2.2931 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5331 -0.8808 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5873 2.4278 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2341 2.7625 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9299 2.1064 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 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 16 1 0 0 0 0
4 17 1 0 0 0 0
5 18 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]ethanethioamide
4.2 InChl
InChI=1S/C16H20FN3O3S/c1-11(24)18-9-13-10-20(16(21)23-13)12-2-3-15(14(17)8-12)19-4-6-22-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,24)/t13-/m0/s1
4.3 InChlKey
ARKKSPJWSZIEQK-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC(=S)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F
4.5 lsomeric SMILES
CC(=S)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
