3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-2.4645 -4.9411 -1.1979 Br 0 0 0 0 0 0 0 0 0 0 0 0
-7.0950 2.5031 -0.9487 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1808 2.5960 1.7325 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9140 -1.4369 -0.0228 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0599 2.5284 1.3260 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3473 0.6907 0.8199 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7866 0.5435 0.8098 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9662 -0.0407 0.4022 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3573 0.7859 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2239 1.6146 1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5092 -0.3429 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3665 0.6499 -0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0321 1.9779 1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7547 -1.3010 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7512 0.2381 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8033 1.1148 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7476 -2.3535 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4876 -1.4096 1.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8483 1.0428 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9472 -1.0750 -1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8086 0.2642 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1251 2.3949 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4734 -3.5146 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2135 -2.5705 2.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1416 0.5344 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2405 -1.5835 -1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2064 -3.6230 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3377 -0.7788 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1357 0.6937 -1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4522 2.8245 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4575 1.9738 -0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0576 -0.4574 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1850 0.6273 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3433 1.8530 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7267 0.3053 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1805 2.0887 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2634 1.2311 2.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7165 1.5144 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1955 -0.0081 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1922 -2.2760 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5050 -0.6001 2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7168 2.0735 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1004 -1.7127 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5767 -0.7286 -1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3524 3.0689 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7844 -2.6548 3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9963 1.1622 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3932 -2.6060 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7775 -4.5205 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3447 -1.1742 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9082 0.0214 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6881 3.8246 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 31 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 11 2 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 33 1 0 0 0 0
9 15 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
17 40 1 0 0 0 0
18 24 2 0 0 0 0
18 41 1 0 0 0 0
19 25 1 0 0 0 0
19 42 1 0 0 0 0
20 26 2 0 0 0 0
20 43 1 0 0 0 0
21 29 1 0 0 0 0
21 44 1 0 0 0 0
22 30 2 0 0 0 0
22 45 1 0 0 0 0
23 27 2 0 0 0 0
24 27 1 0 0 0 0
24 46 1 0 0 0 0
25 28 2 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-benzyl-3-[(2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propanoyl]-1,3-oxazolidin-2-one
4.2 InChl
InChI=1S/C25H21BrClNO3/c26-20-8-4-7-19(15-20)23(14-18-9-11-21(27)12-10-18)24(29)28-22(16-31-25(28)30)13-17-5-2-1-3-6-17/h1-12,15,22-23H,13-14,16H2/t22-,23-/m0/s1
4.3 InChlKey
VSHHMWPXQIHNMM-GOTSBHOMSA-N
4.4 Canonical SMILES
C1C(N(C(=O)O1)C(=O)C(CC2=CC=C(C=C2)Cl)C3=CC(=CC=C3)Br)CC4=CC=CC=C4
4.5 lsomeric SMILES
C1[C@@H](N(C(=O)O1)C(=O)[C@@H](CC2=CC=C(C=C2)Cl)C3=CC(=CC=C3)Br)CC4=CC=CC=C4
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
