3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
0.0306 1.0852 -0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4199 -2.3146 0.2905 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7946 -1.8848 0.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3279 -2.7449 0.2744 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3869 2.8101 -0.2277 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8447 -0.4527 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3169 0.8329 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9043 0.0129 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5248 -1.2735 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9229 -1.5939 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3199 0.4225 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2279 -0.6497 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1703 1.9319 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0794 0.4511 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5519 1.7394 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0128 0.5094 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9682 0.7244 1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3526 0.8977 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3079 1.1128 1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0001 1.1993 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7822 -2.8154 -0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7616 2.9364 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1563 0.2993 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5202 0.2888 -2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4418 0.6621 2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8909 0.9675 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8122 1.3481 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0430 1.5023 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1109 -2.5694 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2884 -2.0715 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9087 -3.2066 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4772 -3.6471 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3070 2.4949 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 12 1 0 0 0 0
3 29 1 0 0 0 0
4 10 2 0 0 0 0
5 15 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 13 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
14 15 2 0 0 0 0
14 23 1 0 0 0 0
16 18 1 0 0 0 0
16 24 1 0 0 0 0
17 19 2 0 0 0 0
17 25 1 0 0 0 0
18 20 2 0 0 0 0
18 26 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-methoxy-2-phenylchromen-4-one
4.2 InChl
InChI=1S/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3
4.3 InChlKey
LYISDADPVOHJBJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
4.5 lsomeric SMILES
-
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 |
| 红豆蔻 |
Galanga Galangal Fruit |
Fructus Galangae |
7. 相关靶点
8. 相关疾病
