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
-2.4638 2.0279 -0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8247 -0.4041 0.2076 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5882 1.4219 0.5802 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2366 1.9731 -0.4511 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6521 -2.0844 0.6979 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4325 0.0581 0.2266 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8170 -0.2355 0.5183 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4513 -1.1883 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7906 -1.7116 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6385 -0.5068 -1.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4152 1.1383 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2616 1.3986 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4321 -0.9127 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9080 -1.3250 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2035 -0.6080 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7456 -0.5635 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8656 0.0140 1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9501 0.1029 -1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0699 0.6803 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6122 0.7247 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8794 -0.5913 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8027 -2.0591 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2042 -2.4545 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6660 -2.1990 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5343 -0.9169 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7007 -0.0923 -2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9795 -1.2449 -2.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3944 0.2846 -1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7994 -2.1593 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8879 -1.7349 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2380 -1.0424 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4521 -0.0119 2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3720 0.1381 -2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5853 1.1651 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5498 1.2438 -0.4924 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 (4R)-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-/m1/s1
4.3 InChlKey
PBXWOGVKYLPBQY-LLVKDONJSA-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
