3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-3.4158 -2.0171 -0.1309 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5115 2.2558 -0.3537 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0166 -1.9606 1.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6949 1.0971 -0.5354 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1421 -0.0311 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3281 -0.6612 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0523 1.3435 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9196 -0.8341 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8805 -0.3667 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4679 0.1121 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3997 1.5012 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1919 2.1168 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3936 -0.2085 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5442 -0.8805 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0897 1.0072 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9532 -1.2491 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3716 1.4990 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2353 -0.7574 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4444 0.6168 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1622 -2.5830 -1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1462 1.8618 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4070 -0.3730 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1355 3.1979 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4026 0.7622 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5044 -1.8789 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2895 1.7327 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8093 -2.3235 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5227 2.5719 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0670 -1.4496 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9176 -2.2498 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2199 -3.6714 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1627 -2.3137 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2549 1.6670 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6553 2.0677 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 20 1 0 0 0 0
2 11 1 0 0 0 0
2 33 1 0 0 0 0
3 8 2 0 0 0 0
4 19 1 0 0 0 0
4 34 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 10 1 0 0 0 0
7 12 2 0 0 0 0
7 21 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 11 2 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
12 23 1 0 0 0 0
13 14 2 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 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 19 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+
4.3 InChlKey
PACBGANPVNHGNP-RUDMXATFSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)O)C(=O)C=CC2=CC=C(C=C2)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)O)C(=O)/C=C/C2=CC=C(C=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
中文名称 |
英文名称 |
拉丁文名称 |
蜂胶 |
Propolis |
Apis mellifera ligustica |
苏木 |
Sappan Caesalpinia |
Caesalpinia sappan |
7. 相关靶点
8. 相关疾病