3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-0.1594 -0.8501 -0.1004 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5487 3.1461 -1.0887 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0928 -2.7924 0.3869 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9985 -0.7205 0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5906 -2.9008 0.6736 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5079 0.3148 -0.7435 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 1.1305 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3685 -0.2118 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0493 1.8213 -0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5845 -0.8454 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5461 1.8339 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7865 -0.1451 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7626 1.1973 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5758 -2.2603 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7067 2.1583 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1418 -2.1836 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2484 -2.8954 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0609 3.3754 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7113 4.6127 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8174 3.6406 2.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1855 -2.0234 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8074 -1.2989 1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6801 -1.9620 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9237 -0.5132 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7964 -1.1762 -1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4184 -0.4519 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5866 1.1646 -1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2067 2.6903 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6978 1.7435 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0050 1.3048 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2027 -3.9375 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 4.4602 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4450 5.4046 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2709 4.9882 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2359 4.2911 2.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0277 2.7135 2.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7750 4.1245 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4667 3.4652 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8889 -1.6493 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4273 -1.3416 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2009 -2.5240 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4029 0.0498 1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1717 -1.1367 -2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7112 0.2402 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 38 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 12 1 0 0 0 0
4 39 1 0 0 0 0
5 14 2 0 0 0 0
6 26 1 0 0 0 0
6 44 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 13 2 0 0 0 0
12 13 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenoxy)-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C20H18O6/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(26-20(14)19)25-13-6-4-12(21)5-7-13/h3-7,9-10,21-23H,8H2,1-2H3
4.3 InChlKey
PVBFIZAZNFIMLU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)OC3=CC=C(C=C3)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
7. 相关靶点
8. 相关疾病
