3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
0.0347 -0.3015 0.1961 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6663 0.5952 0.7210 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2539 -1.1531 -2.1744 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0497 0.7888 1.1612 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9613 -1.1111 -0.4506 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7910 -2.5937 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5605 -3.0711 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6367 -2.0872 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3188 -0.7748 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3309 0.1253 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3267 -0.6071 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9826 -2.4710 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6663 -0.2710 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9923 1.5213 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9924 -1.5669 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4058 -0.6539 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5001 -0.0912 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9380 2.4822 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6570 -0.1851 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7511 0.3774 1.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8296 0.3305 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9008 3.2428 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0024 0.1040 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9154 4.1837 -1.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4120 3.1875 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8398 -0.9505 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5918 -3.2039 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8275 -2.7317 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5276 -3.1719 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7831 -4.0565 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2499 -3.4804 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0818 1.5047 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7491 1.8948 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0063 -1.9454 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6809 -0.0544 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8654 2.5712 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4983 -0.2207 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8802 0.7757 2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1061 -1.1054 -2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2693 -0.1647 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1779 -0.7153 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6658 0.9237 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8799 4.1665 -2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1426 3.9039 -2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7318 5.2108 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3494 2.8270 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8413 4.1939 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1214 2.5598 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6780 0.6810 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 39 1 0 0 0 0
4 21 1 0 0 0 0
4 49 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 15 2 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 35 1 0 0 0 0
18 22 2 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol
4.2 InChl
InChI=1S/C21H24O4/c1-13(2)4-8-17-19(24-3)10-5-14-6-11-20(25-21(14)17)16-9-7-15(22)12-18(16)23/h4-5,7,9-10,12,20,22-23H,6,8,11H2,1-3H3
4.3 InChlKey
OAUAVKGFNHNNGR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC2=C1OC(CC2)C3=C(C=C(C=C3)O)O)OC)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 |
| 木棉花 |
Flower of Common Bombax |
Flos Gossampini |
| 桑叶 |
Mulberry Leaf |
Folium Mori |
7. 相关靶点
8. 相关疾病
