3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
3.7486 0.4705 0.9038 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0886 1.0459 -1.6109 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5558 -0.3065 0.2062 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3126 -1.2058 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8238 -1.2718 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7347 0.0075 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1740 -0.8660 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4444 0.7724 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3369 0.3133 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9653 2.0422 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9700 -0.2359 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6995 -0.9287 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5917 0.5248 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0924 -0.8590 1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9847 0.5945 -0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7349 -0.0974 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8511 -2.1027 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0810 -1.2037 -2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1917 -2.2791 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3023 -0.5794 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7247 -1.5467 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2591 -0.9014 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9593 1.9313 2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9571 2.3293 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6370 2.8679 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1681 -0.8835 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2088 -1.5246 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0805 1.0869 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6767 -1.3976 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4865 1.1873 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8195 -0.0431 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 9 2 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 26 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 2 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 16 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methyl-N-phenyl-3,4-dihydro-2H-pyran-5-carboxamide
4.2 InChl
InChI=1S/C13H15NO2/c1-10-12(8-5-9-16-10)13(15)14-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,14,15)
4.3 InChlKey
YPCALTGLHFLNGA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(CCCO1)C(=O)NC2=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
