3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
1.3498 0.9911 -0.7420 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4369 0.2194 1.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3422 -2.3672 0.4072 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5915 0.0618 -2.5337 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4891 -0.9643 0.8360 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1807 3.6961 -0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3052 -1.4053 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7275 -0.2450 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6703 -0.1607 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6536 -2.7574 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3914 -0.0456 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7344 -1.3614 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0253 0.1434 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7068 0.0680 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6605 1.0673 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1355 0.3893 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9577 -0.3138 -2.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3098 -0.0099 -2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7280 0.0912 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2761 -0.2384 -2.9848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 -3.0275 1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2600 2.3273 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3264 1.3517 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5937 2.4681 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4276 1.8556 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2586 -3.3322 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3368 2.5762 1.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8273 -3.5932 2.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2571 -3.4471 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6447 4.0414 1.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9077 1.9213 2.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0281 -2.8635 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3998 -3.5414 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9211 -0.1416 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0595 -0.1033 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1638 -0.4926 -3.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4911 -0.3586 -4.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7072 -2.9788 1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6845 3.1941 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3654 1.4754 0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7581 2.3817 -0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4819 0.1917 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2562 -4.5990 2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0594 -3.5178 3.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6109 -2.8649 2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1628 -2.8855 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5441 -4.4965 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9361 -3.0725 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1410 0.5885 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3834 -0.6535 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7572 4.5927 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4462 4.2028 2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9695 4.4667 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4880 0.9207 2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1304 2.5287 3.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7585 1.8654 3.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5300 4.3519 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 42 1 0 0 0 0
3 12 2 0 0 0 0
4 18 1 0 0 0 0
4 49 1 0 0 0 0
5 19 1 0 0 0 0
5 50 1 0 0 0 0
6 24 1 0 0 0 0
6 57 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
9 14 2 0 0 0 0
9 17 1 0 0 0 0
10 21 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 19 2 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 18 2 0 0 0 0
15 22 2 0 0 0 0
16 25 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 20 2 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
19 23 1 0 0 0 0
20 37 1 0 0 0 0
21 26 2 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 24 2 0 0 0 0
23 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C25H26O6/c1-13(2)5-7-16-19(27)10-9-17(23(16)29)25-18(8-6-14(3)4)24(30)22-20(28)11-15(26)12-21(22)31-25/h5-6,9-12,26-29H,7-8H2,1-4H3
4.3 InChlKey
KATQHJZHAFCFAQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)CC=C(C)C)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
