3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
3.4715 -0.5119 -0.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8110 0.6043 -2.2105 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7248 -0.1090 0.0302 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4942 -0.6425 1.1858 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7129 -0.2398 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9709 -0.2452 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3685 0.3003 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5099 0.8511 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9604 -0.1736 2.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8824 0.3744 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2984 -1.4566 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9089 2.1680 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8990 0.7246 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6876 -1.5830 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4684 -2.6432 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4879 -0.4925 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7108 3.0746 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4332 -1.7340 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1282 0.8125 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5512 -0.8375 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5120 -0.6673 3.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0788 0.9041 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0954 -0.4267 2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2731 0.1215 -2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1770 1.4073 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5617 2.6758 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0477 2.0608 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5356 1.5659 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1617 -2.5251 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0508 -3.3608 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3908 -2.3704 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1212 -3.1594 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5694 -0.5910 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0317 2.6871 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3643 4.0601 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6479 3.2161 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 7 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 11 2 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 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
17 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(2-ethyl-6-methylphenyl)-5-methylmorpholin-3-one
4.2 InChl
InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3
4.3 InChlKey
DVBDYPDVNRJKNJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC=CC(=C1N2C(COCC2=O)C)C
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
