3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
1.3712 1.9146 0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8835 0.4429 0.1632 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0030 -1.9186 -0.2192 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1143 -0.2205 -0.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8407 -0.4652 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5239 0.4012 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2533 0.8647 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3993 -0.7664 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9866 0.2389 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7852 -1.4950 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0302 1.6205 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6123 1.1725 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5569 0.1461 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6659 0.2298 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7001 0.0931 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1439 -1.1846 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0519 0.0756 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0861 -0.0610 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7621 -0.0699 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7956 -0.6542 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7782 -0.3644 1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4835 -2.5371 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5416 2.5399 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9364 2.2085 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1266 0.3410 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1865 0.0970 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8260 -2.0281 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5729 0.0693 -2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5752 -0.1692 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8054 -0.2353 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7395 -1.2171 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6623 -1.2953 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6640 0.5308 1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4609 -1.2740 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8472 -0.4730 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 8 2 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 12 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 16 2 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
12 13 2 0 0 0 0
12 24 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
15 18 2 0 0 0 0
15 26 1 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
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C17H14O4/c1-19-12-5-3-11(4-6-12)15-10-21-16-9-13(20-2)7-8-14(16)17(15)18/h3-10H,1-2H3
4.3 InChlKey
LPNBCGIVZXHHHO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC
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 |
| 刺果甘草 |
Pricklyfruit Licorice |
Glycyrrhiza pallidiflora |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
| 葛花 |
flower bud of lobed kudzuvine |
flos puerariae lobatae |
| 黄花蒿 |
Sweet Wormwood Equivalent plant: Artemisia apiacea |
Artemisia annua |
| 鸡血藤 |
Suberect Spatholobus Stem |
Caulis Millettiae; Caulis spatholobi |
7. 相关靶点
8. 相关疾病
