3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-0.2588 0.8415 -0.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0496 -2.5862 0.2739 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6332 2.6817 -0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1529 -2.0164 0.3130 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7076 -2.9410 0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0272 1.1588 -0.2598 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1699 -0.6412 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6117 0.6264 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5886 -0.2519 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1789 -1.5242 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2756 -1.8043 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0133 0.1182 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5571 -0.8001 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4385 1.7456 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8241 1.5912 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3820 0.3208 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6658 0.1556 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7106 0.4309 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 0.5053 -1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0593 0.7807 1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7113 0.8179 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3537 -3.1287 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0403 2.4529 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6791 1.4666 0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0063 2.7364 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4514 0.1410 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1348 -0.0744 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2148 0.4063 2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5165 0.5347 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5398 1.0116 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4861 -2.7179 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8578 -2.4148 -1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4520 -3.5089 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0311 -3.9752 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3834 1.8422 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5299 3.4279 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3419 2.0355 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7030 0.6005 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2404 2.3491 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7185 1.7154 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 23 1 0 0 0 0
4 13 1 0 0 0 0
4 31 1 0 0 0 0
5 11 2 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 14 2 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
15 16 2 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)17-18(23-3)16(20)15-13(19)8-12(22-2)9-14(15)24-17/h4-9,19H,1-3H3
4.3 InChlKey
WSQWAMGRHJQANC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)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 |
| 山山姜 |
Flabellate Galangal |
Alpinia flabellata |
| 土羌活 |
Coronarious Gingerlily |
Hedychium coronarium |
7. 相关靶点
8. 相关疾病
