3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 21 0 0 0 0 0 0 0999 V2000
-4.4420 -0.3841 -0.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8813 1.0801 0.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3019 -1.1266 -0.2716 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3485 0.2875 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8477 -1.0087 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2251 1.3580 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2233 -1.2344 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6006 1.1323 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0997 -0.1638 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0857 0.5228 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0383 -0.4121 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4797 -0.0511 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2057 -1.8700 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8546 2.3752 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6071 -2.2456 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2730 1.9747 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3832 1.5458 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8001 -1.4401 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8964 0.4664 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9503 -2.0568 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3110 -1.0211 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 12 2 0 0 0 0
3 12 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
6 8 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
10 11 2 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(4-hydroxyphenyl)prop-2-enamide
4.2 InChl
InChI=1S/C9H9NO2/c10-9(12)6-3-7-1-4-8(11)5-2-7/h1-6,11H,(H2,10,12)/b6-3+
4.3 InChlKey
DSMLJOHWFORNLY-ZZXKWVIFSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)N)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)N)O
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