3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
23 23 0 0 0 0 0 0 0999 V2000
3.4139 -0.3007 -0.3665 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5616 0.2676 -1.4552 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3086 0.2732 0.0384 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6294 -0.1560 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0819 -0.1043 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0384 -1.3682 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1382 1.0079 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0881 -0.2528 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3203 -1.4166 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4970 0.9596 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9774 0.1644 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1398 0.9259 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3969 -1.0507 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2659 0.6736 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6260 -2.2816 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3120 1.9584 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7752 -2.3637 -0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0340 1.9004 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6308 0.1815 0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0163 0.4506 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1563 1.3301 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7674 1.6531 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1767 0.7028 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 11 2 0 0 0 0
3 11 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
7 10 2 0 0 0 0
7 16 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-methoxyphenyl)acetamide
4.2 InChl
InChI=1S/C9H11NO2/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)
4.3 InChlKey
OLKQIWCQICCYQS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CC(=O)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