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
3.4448 -1.1419 -0.2500 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9313 1.0449 0.2736 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7597 -0.2308 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2219 1.0796 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6659 -1.2759 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6671 -0.5072 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5900 1.3450 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0341 -1.0104 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4961 0.3000 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6473 0.3995 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0772 -0.0027 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5562 1.9224 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3247 -2.3036 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9337 -1.5378 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9508 2.3645 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7400 -1.8239 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5615 0.5065 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4400 1.4331 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6076 1.9822 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9368 0.9099 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
5 8 2 0 0 0 0
5 13 1 0 0 0 0
6 10 2 0 0 0 0
6 14 1 0 0 0 0
7 9 2 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-phenylprop-2-enamide
4.2 InChl
InChI=1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+
4.3 InChlKey
APEJMQOBVMLION-VOTSOKGWSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C=CC(=O)N
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C=C/C(=O)N
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 |
| 台湾胡椒 |
Taiwan Pepper |
Piper taiwanense |
7. 相关靶点
8. 相关疾病