3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-7.8495 1.3314 0.4136 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.6399 -2.9925 -0.0778 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0347 1.2317 -0.6269 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5713 -2.8934 0.4617 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3804 -0.9703 -0.2426 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0288 -0.7274 -0.4637 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6874 -0.1265 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5505 -2.1168 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3188 0.0693 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5554 -2.3301 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7453 -0.3159 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0075 0.5128 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6617 0.8906 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1294 0.5508 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1701 -0.2451 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0492 1.8536 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0030 1.7900 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3950 0.3479 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2742 2.4464 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4471 1.6935 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1576 -0.0627 -1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8160 -0.8792 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0367 0.6371 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5672 -2.3180 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4956 -2.3495 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0551 -1.0949 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8046 -0.7115 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5785 1.3140 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3390 1.6753 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2182 0.1113 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4701 -0.2117 -0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1510 -1.2884 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1415 2.4486 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0008 2.2095 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7076 2.5609 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3089 -0.2370 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3149 3.4942 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4010 2.1555 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 9 2 0 0 0 0
4 10 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 19 2 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-benzyl-3-(5-bromopentanoyl)-1,3-oxazolidin-2-one
4.2 InChl
InChI=1S/C15H18BrNO3/c16-9-5-4-8-14(18)17-13(11-20-15(17)19)10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2/t13-/m0/s1
4.3 InChlKey
LRQYSKNJBAVITI-ZDUSSCGKSA-N
4.4 Canonical SMILES
C1C(N(C(=O)O1)C(=O)CCCCBr)CC2=CC=CC=C2
4.5 lsomeric SMILES
C1[C@@H](N(C(=O)O1)C(=O)CCCCBr)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
