3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
2.1958 2.1009 -0.4472 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9144 -2.5194 0.8201 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8538 0.3703 2.1295 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0460 -0.2068 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6834 0.8284 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5422 -1.4974 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7970 0.0744 0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8579 0.5637 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7167 -1.7622 -0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9819 0.0575 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3746 -0.7314 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4922 -0.0488 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6654 0.1654 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1183 0.1256 -1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1085 -0.1160 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3811 0.0200 -1.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3714 -0.2216 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5079 -0.1536 -0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6449 2.9510 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3756 1.3612 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1246 -2.7689 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2889 -0.9375 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4282 -0.3368 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6599 0.4266 1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2726 0.2795 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0222 -0.1730 2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4885 0.0773 -2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2488 -0.3569 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4913 -0.2348 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1354 -2.1939 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0976 3.8953 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7137 3.1587 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4535 2.5048 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 19 1 0 0 0 0
2 6 1 0 0 0 0
2 30 1 0 0 0 0
3 7 2 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 8 2 0 0 0 0
6 9 1 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
9 11 2 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 22 1 0 0 0 0
12 13 2 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
15 17 2 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(2-hydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one
4.2 InChl
InChI=1S/C16H14O3/c1-19-15-9-5-8-13(17)16(15)14(18)11-10-12-6-3-2-4-7-12/h2-11,17H,1H3/b11-10+
4.3 InChlKey
ZGXVPIGRFJUIEA-ZHACJKMWSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1C(=O)C=CC2=CC=CC=C2)O
4.5 lsomeric SMILES
COC1=CC=CC(=C1C(=O)/C=C/C2=CC=CC=C2)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
