3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
0.7446 -1.1988 0.1339 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8787 1.1579 0.0519 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8477 3.6326 -0.2375 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3696 2.2733 -0.2175 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0191 -0.5957 0.0606 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5210 -1.3291 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7946 -0.0270 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4002 0.0033 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1922 -1.9944 1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0842 -1.2244 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7300 1.2211 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5162 1.1644 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1883 -2.2572 -0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4507 2.4159 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8455 2.3831 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7441 1.2285 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4159 -0.0961 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6289 -1.1777 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8820 -0.2270 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6267 -3.4726 -0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5802 -0.1744 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5791 -0.4042 -1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9695 -0.2984 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9684 -0.5281 -1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6636 -0.4751 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4418 -1.3135 2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7776 -2.9102 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1409 -2.2688 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4973 -0.7086 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5143 -2.2360 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4771 -0.8226 -0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4460 -1.8600 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4056 3.3135 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0050 -2.1897 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4513 -4.0082 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3300 -3.9601 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2030 2.0726 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0537 -0.0361 2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0516 -0.4465 -2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1168 3.5370 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5056 -0.2561 2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4975 -0.6652 -2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3328 -0.7112 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
2 37 1 0 0 0 0
3 14 1 0 0 0 0
3 40 1 0 0 0 0
4 16 2 0 0 0 0
5 25 1 0 0 0 0
5 43 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 11 2 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
13 20 2 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(2-methylbut-3-en-2-yl)chromen-4-one
4.2 InChl
InChI=1S/C20H18O5/c1-4-20(2,3)17-15(23)9-14(22)16-18(24)13(10-25-19(16)17)11-5-7-12(21)8-6-11/h4-10,21-23H,1H2,2-3H3
4.3 InChlKey
PONIGBFVAFAGSR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C=C)C1=C(C=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)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 |
| 菲律宾千斤拔 |
Philippine Flemingia |
Moghania philippinensis |
7. 相关靶点
8. 相关疾病
