3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
-0.6996 2.7348 0.1362 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8374 2.2267 -0.4656 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5292 -1.7506 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0206 -1.8507 -0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3091 0.5484 0.2132 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1155 0.5764 0.4649 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9042 0.1581 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3500 2.0298 0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3165 -0.2235 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7393 1.8586 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0284 -0.6562 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3103 0.7470 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6114 -1.5423 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4963 -0.5455 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6209 0.3929 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9219 -1.8965 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9266 -0.9289 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4174 -1.8785 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3536 -0.0798 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8999 0.9482 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4244 -0.7014 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2288 2.2105 1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3148 2.4362 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0944 1.7764 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8361 -2.3034 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6208 -0.1359 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9846 0.0903 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4042 1.1452 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1600 -2.9255 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9473 -1.2049 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6060 -1.5016 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9692 -1.2847 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7588 -2.9154 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 11 2 0 0 0 0
4 14 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-benzyl-3-(2-methoxyacetyl)-1,3-oxazolidin-2-one
4.2 InChl
InChI=1S/C13H15NO4/c1-17-9-12(15)14-11(8-18-13(14)16)7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-/m0/s1
4.3 InChlKey
YUQUPSUDOOOQRB-NSHDSACASA-N
4.4 Canonical SMILES
COCC(=O)N1C(COC1=O)CC2=CC=CC=C2
4.5 lsomeric SMILES
COCC(=O)N1[C@H](COC1=O)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
