3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-5.3065 2.6041 2.0052 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.7394 -3.1821 0.2192 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4419 -3.4852 0.8028 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 0.5457 -0.6588 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3260 -1.4329 -0.0980 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6543 -0.9302 -0.3747 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1840 -0.0970 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4473 -2.2053 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3431 0.7645 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4349 -2.7648 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8057 -0.6183 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1214 -1.2568 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6457 0.2746 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1160 2.0538 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2542 -0.3096 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7212 1.0742 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1915 2.8532 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6775 0.5527 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8859 -0.2891 -1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4941 2.3635 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7323 1.4355 0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9409 0.5935 -1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3640 1.4558 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6391 -0.3348 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4699 -0.7320 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3942 0.5570 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4857 -2.1631 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4349 -2.5412 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1062 -1.5489 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2623 -2.1665 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8441 -0.7192 0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1056 2.4460 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7358 0.6947 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0147 3.8569 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1812 0.5354 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5642 -0.9543 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3316 2.9862 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4323 0.6097 -2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1874 2.1375 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 10 2 0 0 0 0
4 11 2 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 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
11 12 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
14 17 2 0 0 0 0
14 32 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 2 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 1 0 0 0 0
18 35 1 0 0 0 0
19 22 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-benzyl-3-[2-(3-bromophenyl)acetyl]-1,3-oxazolidin-2-one
4.2 InChl
InChI=1S/C18H16BrNO3/c19-15-8-4-7-14(9-15)11-17(21)20-16(12-23-18(20)22)10-13-5-2-1-3-6-13/h1-9,16H,10-12H2/t16-/m0/s1
4.3 InChlKey
QKFKQBZNBAWXGG-INIZCTEOSA-N
4.4 Canonical SMILES
C1C(N(C(=O)O1)C(=O)CC2=CC(=CC=C2)Br)CC3=CC=CC=C3
4.5 lsomeric SMILES
C1[C@@H](N(C(=O)O1)C(=O)CC2=CC(=CC=C2)Br)CC3=CC=CC=C3
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
