3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-1.1617 -1.0570 -2.4456 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6361 1.1997 1.7134 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6386 2.0404 0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8888 0.3228 -0.1753 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9451 2.4116 1.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2850 -1.5148 1.4812 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1695 -0.7339 -0.1223 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3997 1.2661 1.6045 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4729 -1.5815 1.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6254 -0.9703 -0.0562 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6280 1.1551 -0.4957 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9174 -0.3704 0.7334 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3468 -1.1471 0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6464 -1.8814 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8694 -0.3250 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8609 1.1794 -1.1036 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4725 0.8809 -1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2021 -0.2696 -1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4387 0.0598 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7354 0.0540 -1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2538 0.7844 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6045 -0.0629 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3354 1.9007 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9240 -0.9286 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6452 -0.3322 -1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8859 0.8139 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7010 0.0302 -1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4603 1.1764 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9219 -0.0972 -0.3100 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9846 1.3084 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6955 -0.6788 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4271 -2.0556 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5759 -2.5775 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5043 -0.4853 1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5889 -1.8862 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0408 -2.3478 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4708 -2.6851 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4604 1.7227 -1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2007 1.5768 -2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3873 -0.1492 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7523 0.6664 -1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4393 -0.9172 -2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3864 0.6506 -2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0556 -0.5400 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7031 -0.7678 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 -0.2903 -2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8239 1.7599 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7273 -0.1019 -1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7244 1.8989 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0153 1.8128 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4310 -0.6270 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4378 2.1849 1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5393 -2.6047 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8996 -3.5713 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 26 1 0 0 0 0
3 16 1 0 0 0 0
3 23 1 0 0 0 0
4 22 1 0 0 0 0
4 31 1 0 0 0 0
5 23 2 0 0 0 0
6 24 2 0 0 0 0
7 29 1 0 0 0 0
7 51 1 0 0 0 0
8 30 1 0 0 0 0
8 52 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 24 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 23 1 0 0 0 0
12 31 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
15 20 2 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 43 1 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
24 29 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-3-[4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-difluorophenyl]-5-(1,2-oxazol-3-yloxymethyl)-1,3-oxazolidin-2-one
4.2 InChl
InChI=1S/C21H21F2N3O7/c22-15-7-13(26-9-14(33-21(26)30)11-31-18-3-6-32-24-18)8-16(23)19(15)12-1-4-25(5-2-12)20(29)17(28)10-27/h1,3,6-8,14,17,27-28H,2,4-5,9-11H2/t14-,17+/m1/s1
4.3 InChlKey
HBUJYEUPIIJJOS-PBHICJAKSA-N
4.4 Canonical SMILES
C1CN(CC=C1C2=C(C=C(C=C2F)N3CC(OC3=O)COC4=NOC=C4)F)C(=O)C(CO)O
4.5 lsomeric SMILES
C1CN(CC=C1C2=C(C=C(C=C2F)N3C[C@@H](OC3=O)COC4=NOC=C4)F)C(=O)[C@H](CO)O
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
