3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-5.3504 1.9636 0.9690 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.8629 0.5163 0.3586 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6579 1.5299 -1.1499 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4454 -3.0988 -0.0859 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6416 0.9446 -0.5808 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7573 -3.2202 0.4830 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2302 -1.1853 -0.2221 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6056 -0.8041 -0.4597 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2192 -0.1493 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2569 -2.1340 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8066 -0.2420 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1845 -0.7669 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1933 -2.5577 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 0.6187 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1888 0.3671 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6069 -0.1345 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7075 -0.0152 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3798 1.9652 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6248 0.9826 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8640 0.6977 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5361 2.6780 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7782 2.0443 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6571 -0.1246 -1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5037 0.5448 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4329 -0.8904 1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2114 -2.3644 -1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2928 -2.2359 -0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4296 -1.5644 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1962 -1.1709 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9421 1.1638 0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1468 0.8111 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8696 -0.9136 -0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6569 -0.5897 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7967 -1.0576 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4178 2.4697 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8316 0.2055 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4694 3.7264 -0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6786 2.5996 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
3 19 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 11 2 0 0 0 0
6 13 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 14 1 0 0 0 0
9 24 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 12 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-benzyl-3-(5,5,5-trifluoropentanoyl)-1,3-oxazolidin-2-one
4.2 InChl
InChI=1S/C15H16F3NO3/c16-15(17,18)8-4-7-13(20)19-12(10-22-14(19)21)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2/t12-/m0/s1
4.3 InChlKey
QSGUHOHVMQJOMR-LBPRGKRZSA-N
4.4 Canonical SMILES
C1C(N(C(=O)O1)C(=O)CCCC(F)(F)F)CC2=CC=CC=C2
4.5 lsomeric SMILES
C1[C@@H](N(C(=O)O1)C(=O)CCCC(F)(F)F)CC2=CC=CC=C2
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
