3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-2.3267 -1.4796 -1.5881 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7006 1.6468 -0.3485 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0037 0.9076 2.5633 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8969 -2.0368 1.4256 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5669 1.1486 -0.8926 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1552 -0.2916 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8150 -0.5763 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6524 0.6255 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0134 0.0789 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5313 1.0074 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8812 -0.9877 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8508 1.2806 1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8711 -0.3843 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3819 -0.3499 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5763 -0.9222 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9588 0.5485 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0255 -0.8020 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3552 0.6461 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2008 1.0637 -1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2674 -0.2866 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7391 -2.8353 -1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3440 1.3200 -1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7063 0.6787 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4957 -0.1742 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2550 2.0045 1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2818 0.5881 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6073 -1.8521 1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0904 0.8878 -1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9758 -1.5274 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2640 1.7868 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1231 -0.6538 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2083 0.3588 2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8113 -2.9295 -1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5132 -3.2057 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1951 -3.4446 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7276 1.5961 -2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2581 1.9201 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6501 0.2686 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8566 -0.3968 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6555 0.9539 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5834 1.1824 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 21 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 8 1 0 0 0 0
3 32 1 0 0 0 0
4 11 2 0 0 0 0
5 18 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 9 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
10 12 2 0 0 0 0
11 14 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 2 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
17 20 2 0 0 0 0
17 29 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C18H18O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3/b9-6+
4.3 InChlKey
CGIBCVBDFUTMPT-RMKNXTFCSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2OC)OC)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 |
| 长叶哥纳香 |
Longleaf Goniothalamus |
Goniothalamus gardneri |
7. 相关靶点
8. 相关疾病
