3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
0.2287 -1.4710 0.6259 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6234 3.2688 0.3954 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5385 1.2805 -0.6999 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6777 -1.3594 -0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4224 0.8820 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8493 0.7689 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3639 -0.2603 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6952 -0.1437 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1262 2.1390 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2467 1.1135 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8430 0.6251 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4570 2.2542 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5057 -1.3659 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6732 -0.4057 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8211 -2.6390 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5412 -2.5991 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6405 -0.4831 -1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6929 -1.6049 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1338 1.6743 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9381 -0.0044 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8802 1.4723 -0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8860 3.2334 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3669 -3.5689 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0344 -3.4837 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4102 -1.3430 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5980 0.4160 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6653 -0.5852 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6614 -1.6649 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9204 -1.6377 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5697 -2.5173 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0773 4.0427 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9852 0.4228 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 31 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 12 2 0 0 0 0
10 12 1 0 0 0 0
11 14 2 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 23 1 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C14H14O4/c1-8(2)3-4-9-11(16)7-12(17)13-10(15)5-6-18-14(9)13/h3,5-7,16-17H,4H2,1-2H3
4.3 InChlKey
FQSPUXNQUUIUQW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C=CO2)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
