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
-2.6401 2.2959 0.1906 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4236 -1.2118 0.7274 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0239 0.0657 -0.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7489 -2.7081 0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6521 1.8561 -0.0821 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3368 -0.3803 0.5095 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2168 0.0395 -0.1857 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4777 0.0143 -0.8916 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5715 0.2107 0.6177 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1714 0.7500 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0072 0.6512 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9285 -0.9561 -0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0724 -0.2735 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1520 0.5406 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8327 -0.0629 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1027 -1.5430 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3443 1.1323 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2702 -0.3895 -1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6834 0.9803 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8414 -1.4221 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0636 1.0857 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2216 -1.3168 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6257 0.7184 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8838 -0.0764 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2392 0.5600 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0030 1.0193 1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9749 1.6138 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4960 1.4961 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1796 -0.1066 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1015 -1.8552 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3496 -1.2352 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1812 1.6249 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5534 0.0935 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9825 1.4805 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2112 1.9686 -0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1367 0.4374 -2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8532 -1.1667 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1285 1.9005 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4329 -2.4233 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7917 -2.2325 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5730 -0.9320 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8542 -0.5689 -1.7461 H 1 0 0 0 0 0 0 0 0 0 0 0
8.7501 0.5903 -0.7417 H 1 0 0 0 0 0 0 0 0 0 0 0
7.9822 -0.8306 0.0155 H 1 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 16 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 16 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 16 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 17 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 18 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
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 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
M ISO 3 42 2 43 2 44 2
4. 国际命名与标识
4.1 IUPAC Name
2,2,2-trideuterio-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/i1D3
4.3 InChlKey
TYZROVQLWOKYKF-FUPFOCIHSA-N
4.4 Canonical SMILES
CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(=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
