3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
0.8007 0.8556 -0.1702 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7556 -2.4186 -0.3867 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4228 -2.4291 0.2393 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6878 2.2438 -0.7803 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2670 -3.0749 -0.0487 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3529 0.0920 -1.5556 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9811 1.8470 0.5067 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9453 -0.8273 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2253 -0.1012 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5159 0.4974 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3015 -1.1329 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6806 -0.4137 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7964 1.2263 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7454 -0.1456 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0510 -1.8938 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4415 1.5273 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4624 -1.4599 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1178 0.3749 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4748 -0.1103 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5235 0.7241 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1015 -0.0137 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4332 1.2557 1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4007 0.4785 -0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7324 1.7478 1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7161 1.3593 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2726 0.9808 1.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0323 1.5018 -0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6022 -2.6914 1.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0506 0.0868 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8365 -1.4762 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1015 2.5598 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1547 -0.6531 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8603 -0.6941 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6791 1.5662 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0233 -3.0415 -0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2093 3.0904 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9646 2.4326 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1965 2.0353 2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3301 0.7247 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8754 0.3826 2.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9891 1.0857 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2039 2.5449 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3645 1.5422 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3639 -3.4704 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6792 -3.0637 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9559 -1.8064 2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9546 -0.5188 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0123 2.4403 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 35 1 0 0 0 0
3 17 1 0 0 0 0
3 28 1 0 0 0 0
4 13 1 0 0 0 0
4 36 1 0 0 0 0
5 15 2 0 0 0 0
6 23 1 0 0 0 0
6 47 1 0 0 0 0
7 25 1 0 0 0 0
7 48 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 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 13 1 0 0 0 0
10 16 1 0 0 0 0
12 19 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 2 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
16 31 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 20 2 0 0 0 0
19 32 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
21 23 1 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 25 2 0 0 0 0
24 25 1 0 0 0 0
24 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-6-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C21H20O7/c1-10(2)4-6-12-14(23)9-16-17(18(12)25)19(26)21(27-3)20(28-16)11-5-7-13(22)15(24)8-11/h4-5,7-9,22-25H,6H2,1-3H3
4.3 InChlKey
XREZFYPTHFWMDM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)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
