3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
-0.3697 -1.6878 0.7734 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3262 -1.3661 0.1295 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 2.3317 -1.0839 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9604 2.0589 -0.7306 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5488 -0.3334 -1.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2276 1.9579 0.2200 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9633 -1.5173 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5570 0.3512 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9461 0.4872 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6978 -0.9380 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0870 -0.8029 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6813 1.0686 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1210 -2.9006 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1567 1.2475 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7907 0.9417 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9187 0.1016 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6180 -1.1192 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0431 -3.9629 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7682 2.0664 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3090 0.5853 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1465 -4.9616 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9229 3.4030 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2859 -0.1075 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6495 1.7361 0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0545 -5.1240 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1274 -5.9908 -1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6035 0.3504 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4678 4.2707 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5441 4.1580 1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9671 2.1943 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9441 1.5013 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0955 -3.0008 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4122 -3.0468 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8905 1.8494 -1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9233 0.5745 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3505 -1.8159 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8204 -3.9044 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1315 1.4912 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0081 -0.6830 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6659 2.6451 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0252 -1.0025 -1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9022 2.2862 1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2724 -4.6852 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1202 -6.1892 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8797 -4.6962 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9249 -5.8168 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1726 -5.9603 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 -6.9943 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4536 4.6382 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1256 5.1427 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4978 3.7776 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4420 4.6877 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8351 4.8874 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8351 3.4872 2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2189 3.0916 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1326 -1.1013 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2753 2.7632 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 11 1 0 0 0 0
2 39 1 0 0 0 0
3 12 1 0 0 0 0
3 40 1 0 0 0 0
4 15 2 0 0 0 0
5 27 1 0 0 0 0
5 56 1 0 0 0 0
6 31 1 0 0 0 0
6 57 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
13 18 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 20 1 0 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
18 37 1 0 0 0 0
19 22 2 0 0 0 0
19 38 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
23 27 1 0 0 0 0
23 41 1 0 0 0 0
24 30 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 31 2 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C25H26O6/c1-13(2)5-8-16-22(28)17(9-6-14(3)4)25-21(23(16)29)24(30)18(12-31-25)15-7-10-19(26)20(27)11-15/h5-7,10-12,26-29H,8-9H2,1-4H3
4.3 InChlKey
OAUIRSVJXOFAOO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=CC(=C(C=C3)O)O)CC=C(C)C)O)C
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 |
| 千斤拔 |
root of Philippine Flemingia |
Radix Moghaniae Philippinensis |
7. 相关靶点
8. 相关疾病
