3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
1.3487 -3.0632 -0.1156 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1031 -1.6441 -1.8989 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7054 2.5150 -0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3072 2.1181 -0.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6915 -0.9888 0.3014 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 0.2306 0.0900 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5479 -1.6194 1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3070 0.3234 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2981 -2.9110 1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8991 0.1846 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0017 0.5457 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0525 -1.8518 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0147 1.3379 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2892 0.2745 -1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3918 0.6355 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1273 -0.0576 -2.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3413 0.6948 2.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0355 0.5000 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4934 0.9733 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6915 1.8026 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5044 -1.8529 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9734 -1.0346 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3281 -2.8630 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7988 -3.7751 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8045 0.1683 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9855 0.8085 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0775 -1.1285 -2.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6430 0.4112 -3.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1339 0.3964 -2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3912 -0.2403 3.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3038 1.0326 2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8624 1.4607 3.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1179 0.5688 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7519 0.2533 -0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6754 0.5436 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9831 1.0914 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9152 1.3922 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2650 2.7235 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
13 19 1 0 0 0 0
14 18 2 0 0 0 0
14 25 1 0 0 0 0
15 18 1 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 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
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,6-dimethylphenyl)-2-methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acetamide
4.2 InChl
InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3
4.3 InChlKey
UWVQIROCRJWDKL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O
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
