3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-0.6361 1.0250 0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5210 -2.4463 0.5689 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6240 -1.7228 -0.0615 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2325 -2.7205 0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5382 0.6231 -1.7113 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9084 2.9960 -0.5053 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6243 1.1620 0.7900 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5964 -0.4038 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1627 -0.0946 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9895 0.8493 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5937 0.2343 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2979 -1.3569 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7556 -1.5948 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9818 -0.5222 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7654 1.9943 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4035 0.2753 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1395 0.5046 1.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1489 1.8803 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7557 0.6244 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7579 0.5864 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4939 0.8157 1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3031 0.8566 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9751 -2.9733 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1794 -0.5920 -2.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2950 2.9738 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9851 0.0773 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5212 0.4769 2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8341 0.5338 -0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9125 1.0253 2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9894 -2.4447 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5937 -3.8497 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1362 -3.3059 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5910 -2.2665 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8418 2.7334 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0249 1.1852 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7889 -0.3935 -2.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8320 -0.9561 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4342 -1.3536 -2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 23 1 0 0 0 0
3 14 1 0 0 0 0
3 30 1 0 0 0 0
4 13 2 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
6 18 1 0 0 0 0
6 34 1 0 0 0 0
7 22 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 14 2 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
16 20 1 0 0 0 0
16 26 1 0 0 0 0
17 21 2 0 0 0 0
17 27 1 0 0 0 0
18 19 2 0 0 0 0
19 28 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 29 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3
4.3 InChlKey
FMEHGPQTMOPUGM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)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 |
| 党参 |
root Pilose Asiabell |
Radix Codonopsis pilosulae |
| 冬瓜皮 |
Chinese Waxgourd Peel |
Exocarpium Benincasae |
| 鹅不食草 |
Small Centipeda Herb |
Herba Centipedae |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
| 荆芥穗 |
Schizonepetae Spica |
- |
| 葎草 |
Redflowered Swisscentaury |
Rhaponticum carthamoides |
| 石莼 |
Lettuce Ulva Frond Equivalent plant: Ulva lactuca |
Ulva lactuca |
7. 相关靶点
8. 相关疾病
