3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-2.4887 2.0018 0.0965 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8162 -0.3932 -0.2442 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6069 1.4172 -0.5342 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2631 1.9352 0.5465 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6478 -2.0519 -0.8358 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4439 0.0551 -0.2455 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8254 -0.2300 -0.5597 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4574 -1.2423 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2114 -0.8550 1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9573 -1.3730 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4328 1.1305 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2829 1.3749 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4366 -0.8980 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9060 -1.2958 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1959 -0.5857 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8504 0.0959 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7253 -0.6158 1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0496 0.7557 -0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9244 0.0443 1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5865 0.7301 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8971 -0.5253 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0004 -2.2247 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6376 0.1208 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6798 -1.5910 2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1458 -0.8438 2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5390 -0.5397 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3398 -2.2788 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1647 -1.4665 -0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8916 -1.6473 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7998 -2.1701 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4400 0.1245 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2168 -1.1451 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5649 1.2903 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3422 0.0247 2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5199 1.2443 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 23 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
10 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
4.2 InChl
InChI=1S/C14H15NO5/c1-9(2)11-12(16)20-14(18)15(11)13(17)19-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t11-/m0/s1
4.3 InChlKey
PBXWOGVKYLPBQY-NSHDSACASA-N
4.4 Canonical SMILES
CC(C)C1C(=O)OC(=O)N1C(=O)OCC2=CC=CC=C2
4.5 lsomeric SMILES
CC(C)[C@H]1C(=O)OC(=O)N1C(=O)OCC2=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
