3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 0 0 0 0 0 0999 V2000
2.4278 1.6776 0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1253 -2.7336 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1821 -0.3242 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6836 1.9741 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1434 0.1105 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2105 -0.7809 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4307 1.4659 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5140 -0.2964 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3479 0.4534 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6952 1.0773 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5904 -0.4014 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9962 -2.2221 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3229 -1.3303 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3112 2.2508 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3729 -0.9592 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6919 1.5060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5943 -1.0505 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6176 -1.0135 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4788 0.2357 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8977 -2.8583 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 12 2 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 7 2 0 0 0 0
4 10 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-formylpyridin-3-yl)acetamide
4.2 InChl
InChI=1S/C8H8N2O2/c1-6(12)10-8-4-9-3-2-7(8)5-11/h2-5H,1H3,(H,10,12)
4.3 InChlKey
QXEFMYBPXJVIHG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=C(C=CN=C1)C=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