3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 1 0 0 0 0 0999 V2000
2.0640 -1.3138 0.3490 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2033 0.1499 0.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0846 -0.7664 -0.5787 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3869 -0.0763 -0.2441 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5098 0.8456 0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2307 1.9792 -0.2313 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8501 -0.5917 0.6576 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1644 -0.8508 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0395 -0.4532 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3161 -0.2636 -1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2741 0.8641 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3187 0.3584 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5880 0.5445 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0035 -0.4258 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5076 -0.9635 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3727 -1.9279 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2862 -0.5869 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4109 -0.2396 1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2811 -1.5239 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5734 -1.3253 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8548 0.0714 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5769 1.5858 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4805 1.1437 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8378 0.0358 2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1074 1.4300 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3848 1.6222 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3051 0.3595 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0932 1.9330 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5051 1.9389 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 14 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-amino-5-(morpholin-4-ylmethyl)-1,3-oxazolidin-2-one
4.2 InChl
InChI=1S/C8H15N3O3/c9-11-6-7(14-8(11)12)5-10-1-3-13-4-2-10/h7H,1-6,9H2
4.3 InChlKey
TVHAMVOINIHMEX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1CC2CN(C(=O)O2)N
4.5 lsomeric SMILES
-
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