3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
1.3290 -1.1140 -0.5932 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4446 -0.5918 1.7884 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1064 3.1662 1.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4382 2.4958 -0.1728 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5242 1.0720 -1.8217 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9159 -1.4270 0.4278 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5737 1.0074 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8939 0.6743 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5961 0.1812 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7966 0.4894 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9837 -0.2121 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8645 2.3325 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1769 1.9966 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7969 0.5924 -0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1622 2.8256 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1449 0.0698 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3992 -0.4986 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6970 -0.9571 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1984 -0.0824 1.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8281 -2.2891 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1568 0.1369 -1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6664 -1.0032 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4237 -0.3678 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6781 -0.9368 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5558 -2.9676 1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2118 -3.2327 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9412 -1.3600 -1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5783 -0.8804 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7250 0.3642 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3832 3.8561 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1721 -0.3259 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5598 -0.2071 2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9790 0.5753 -2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8669 -1.4469 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2058 -0.3117 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9690 2.7231 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0951 1.7837 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9570 -2.2417 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8791 -3.6339 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3947 -3.5560 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1769 -2.8353 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8041 -4.1528 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2008 -3.5098 -0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4804 -2.2408 -2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1623 -0.5161 -2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1301 -1.5764 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4907 -1.2988 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 27 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 36 1 0 0 0 0
4 13 1 0 0 0 0
4 37 1 0 0 0 0
5 14 2 0 0 0 0
6 24 1 0 0 0 0
6 47 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
10 14 1 0 0 0 0
10 19 2 0 0 0 0
11 18 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
13 15 2 0 0 0 0
14 16 1 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
22 24 2 0 0 0 0
22 34 1 0 0 0 0
23 24 1 0 0 0 0
23 35 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxychromen-4-one
4.2 InChl
InChI=1S/C21H20O6/c1-11(2)4-6-13-16(23)9-17(24)19(21(13)26-3)15-10-27-18-8-12(22)5-7-14(18)20(15)25/h4-5,7-10,22-24H,6H2,1-3H3
4.3 InChlKey
SSDIPYMSXRNGMZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=C(C=C1O)O)C2=COC3=C(C2=O)C=CC(=C3)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
7. 相关靶点
8. 相关疾病
