3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
25 26 0 0 0 0 0 0 0999 V2000
0.3145 2.4122 -0.3762 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3897 0.0736 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0495 -0.1046 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2409 -1.0278 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5783 -0.9247 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9365 1.3710 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1801 0.3775 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4260 1.4723 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6030 -1.2857 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8635 0.9067 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4939 -2.1001 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9871 -1.4576 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2476 0.7347 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8093 -0.4475 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7842 -2.0015 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2618 0.4594 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8710 2.4566 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0039 -2.0819 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4723 1.8166 0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9398 -3.0403 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1200 -1.9950 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1479 -2.1873 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4257 -2.3746 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8878 1.5151 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8869 -0.5819 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
3 9 2 0 0 0 0
3 10 1 0 0 0 0
4 5 2 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
7 8 2 0 0 0 0
7 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
10 13 2 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 14 2 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methyl-1-phenylpyridin-2-one
4.2 InChl
InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3
4.3 InChlKey
ISWRGOKTTBVCFA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN(C(=O)C=C1)C2=CC=CC=C2
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