3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
1.5827 -2.1971 0.7823 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8267 -1.2400 -0.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9132 -0.5450 -0.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1464 -2.5544 0.5615 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1376 1.1670 0.9740 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9820 1.9968 -0.4485 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8955 0.0538 -0.2289 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7758 0.2806 -0.0531 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7251 -0.4469 -0.4282 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7739 0.5622 0.9333 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7570 -1.1285 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5335 1.3687 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1341 -0.7530 -0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8877 1.2622 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5091 -0.0717 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9584 0.1230 -0.6355 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5688 0.5080 -1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3074 -0.3211 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4556 0.9593 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8517 -1.2142 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6992 0.9409 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1640 0.2806 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5369 -1.3371 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6894 0.8178 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4984 -1.5074 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7476 1.3794 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9359 1.1160 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1837 0.5000 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8690 -1.5736 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3216 -1.8799 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6655 1.7837 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9100 2.0649 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0488 -0.3525 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7725 -1.6414 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7510 0.9411 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3638 2.2461 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6691 0.1664 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3293 1.5437 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4602 0.3584 -2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8139 0.8296 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4687 2.0216 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 1.8355 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9499 -2.2445 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2460 1.6280 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5494 2.3631 0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3541 1.3206 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8542 -0.1773 1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4845 1.3293 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0997 0.4092 2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3333 -0.4907 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0457 1.1317 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 25 1 0 0 0 0
3 22 2 0 0 0 0
4 25 2 0 0 0 0
5 26 1 0 0 0 0
5 48 1 0 0 0 0
6 27 2 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 13 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 25 1 0 0 0 0
10 19 1 0 0 0 0
10 27 1 0 0 0 0
10 47 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 42 1 0 0 0 0
22 26 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
4.2 InChl
InChI=1S/C18H23FN4O5/c1-12(25)20-9-14-10-23(18(27)28-14)13-2-3-16(15(19)8-13)21-4-6-22(7-5-21)17(26)11-24/h2-3,8,14,24H,4-7,9-11H2,1H3,(H,20,25)/t14-/m0/s1
4.3 InChlKey
SIMWTRCFFSTNMG-AWEZNQCLSA-N
4.4 Canonical SMILES
CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCN(CC3)C(=O)CO)F
4.5 lsomeric SMILES
CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCN(CC3)C(=O)CO)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
