3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-1.0968 -0.7199 0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1750 2.0070 0.7880 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5252 -2.5014 -0.6912 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2237 -0.4631 0.1030 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2048 1.7911 -0.4167 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8296 2.8793 -0.6577 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3170 -2.8417 0.6225 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1196 0.1818 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3380 0.4108 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1212 0.5901 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4640 -0.6095 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8531 1.6221 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6485 -1.0643 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9763 1.2102 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3196 1.7937 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3533 0.9938 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0254 -1.2805 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8778 -0.2515 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5168 0.6439 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2010 -1.7651 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5952 -1.7155 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2514 -0.5136 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5581 3.2482 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6555 -3.4627 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9701 -0.1832 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0019 -1.8771 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5347 2.1557 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2602 2.5021 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6922 -2.7025 0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3382 -0.4737 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5933 2.5244 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9052 3.1515 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0456 3.6923 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3600 3.9393 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6769 -3.6927 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3344 -3.0978 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0728 -4.3787 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8761 0.8723 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6348 -0.8172 -1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0230 -0.3992 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2643 -2.6267 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 24 1 0 0 0 0
4 18 1 0 0 0 0
4 25 1 0 0 0 0
5 19 1 0 0 0 0
5 31 1 0 0 0 0
6 15 2 0 0 0 0
7 21 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 12 2 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 19 2 0 0 0 0
11 20 2 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
21 22 2 0 0 0 0
22 30 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3
4.3 InChlKey
CPCPHNWWTJLXKQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
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 |
| 麦芽 |
Germited Barley |
Fructus Hordei Germitus |
7. 相关靶点
8. 相关疾病
