3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
1.4590 1.4637 -0.3056 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1527 1.7419 -0.4429 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2931 -2.1784 0.2542 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8075 -0.4594 -0.1811 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1917 0.1551 0.3207 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6897 -0.9282 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5768 0.1689 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2327 0.3398 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2246 -1.0789 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0459 0.1647 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6161 0.5045 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5274 -2.0389 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 1.3138 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4543 -0.6028 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9108 -1.8715 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8191 0.0079 -1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6715 0.3183 1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2113 0.0045 -1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0636 0.3149 1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8335 0.1581 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4531 2.5116 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9176 -0.0093 -0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1244 -3.0351 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3799 2.2809 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5552 -2.7407 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3479 -0.1137 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0853 0.4408 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7481 -0.1218 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5427 0.4347 2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2248 -1.3306 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5463 2.7011 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8674 3.4708 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1969 2.0003 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7182 -0.9837 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7364 0.8203 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9827 0.0126 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 9 2 0 0 0 0
4 14 1 0 0 0 0
4 30 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 11 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
17 19 2 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 20 1 0 0 0 0
19 29 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-8-methoxy-3-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-16-12(15(13)19)7-8-14(18)17(16)21-2/h3-9,18H,1-2H3
4.3 InChlKey
SELGEUSJRWRBQR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3OC)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 |
| 葛花 |
flower bud of lobed kudzuvine |
flos puerariae lobatae |
| 鸡血藤 |
Suberect Spatholobus Stem |
Caulis Millettiae; Caulis spatholobi |
| 昆明鸡血藤 |
Diels Millettia |
Millettia dielsiana |
| 山豆根 |
Vietmese Sophora Root |
Radix Sophorae Tonkinensis |
7. 相关靶点
8. 相关疾病
