3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
3.5217 -1.1174 0.8089 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9709 -0.0861 -0.4704 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8558 -2.6437 0.6134 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4960 2.0029 1.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7305 1.8972 -0.2441 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 -0.3177 0.5325 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1715 0.0188 -0.1902 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5652 -0.0087 -0.9053 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6608 0.2932 0.5887 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2578 0.8381 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2368 0.5192 -0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0195 -0.2334 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2026 -1.4713 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7425 -0.0670 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8677 -1.1470 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5992 1.0141 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7428 -1.3976 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9801 1.0972 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1238 -1.3144 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1717 -0.7700 -1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9188 1.0979 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3772 1.1448 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7098 0.7268 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9722 -0.0759 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3279 0.7072 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0898 1.1876 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0552 1.6480 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2592 1.5886 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6393 0.0076 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0687 -1.8271 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2345 -1.6475 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0475 1.9462 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3283 -2.3948 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4105 2.0874 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6820 -2.2447 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7086 -1.6691 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0124 -0.1401 -2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6655 -0.9794 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9630 1.5716 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4515 1.8334 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9440 -0.6417 -1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8347 0.5959 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0760 -0.7671 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 13 2 0 0 0 0
4 21 2 0 0 0 0
5 23 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 11 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
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide
4.2 InChl
InChI=1S/C16H19N3O5/c1-11(20)17-8-14-9-19(16(22)24-14)13-4-2-12(3-5-13)18-6-7-23-10-15(18)21/h2-5,14H,6-10H2,1H3,(H,17,20)/t14-/m0/s1
4.3 InChlKey
ZINXMVCVGXRHDV-AWEZNQCLSA-N
4.4 Canonical SMILES
CC(=O)NCC1CN(C(=O)O1)C2=CC=C(C=C2)N3CCOCC3=O
4.5 lsomeric SMILES
CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC=C(C=C2)N3CCOCC3=O
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
