3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
3.2578 -0.9985 0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1334 1.5829 2.1628 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4114 1.8341 -1.8801 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2377 -1.5454 -0.4395 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1941 1.2497 0.2631 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4218 1.2127 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5302 0.3865 0.4335 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2554 0.8289 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0237 1.2469 0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2637 0.1713 1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6506 0.6882 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3115 1.4661 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6552 1.2321 -1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5170 -0.2858 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5909 0.5836 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5720 -1.5670 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2011 -1.8589 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7494 0.1611 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7303 -1.9895 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8191 -1.1255 -0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7835 -3.2738 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1937 0.8252 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7473 2.2555 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4682 0.6285 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6871 1.7188 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9817 0.1203 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5476 0.8605 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8013 -0.6851 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6005 0.5278 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7822 1.4672 -2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5453 1.5881 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7286 -2.2461 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5970 0.8340 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7844 -2.9911 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7209 -1.4545 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8340 -3.4792 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6951 -3.4389 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5411 -3.9558 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 9 2 0 0 0 0
3 12 2 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 2 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
13 30 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
16 19 2 0 0 0 0
16 32 1 0 0 0 0
17 21 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[6-oxo-1-(3-phenylpropanoyl)-2,3-dihydropyridin-3-yl] acetate
4.2 InChl
InChI=1S/C16H17NO4/c1-12(18)21-14-8-10-16(20)17(11-14)15(19)9-7-13-5-3-2-4-6-13/h2-6,8,10,14H,7,9,11H2,1H3
4.3 InChlKey
JLNNQCUATONMIT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1CN(C(=O)C=C1)C(=O)CCC2=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 卡瓦胡椒 |
Kava Pepper |
Piper methysticum |
7. 相关靶点
8. 相关疾病
