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
0.8734 1.3076 0.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8465 -2.4928 -0.9894 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3595 -1.9904 -0.5499 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7805 0.3239 2.0159 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4161 2.3903 0.9425 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2380 2.6793 -0.2579 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1317 -0.8739 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0970 0.4029 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8981 -1.8874 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5718 -0.3853 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5445 -1.3520 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1801 0.9001 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4429 0.9918 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9214 -0.7465 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4060 -2.6661 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1349 1.8359 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2326 0.9315 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9323 1.6210 -1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8753 0.1902 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4829 1.4795 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6799 -2.7863 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5072 1.4983 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2068 2.1877 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9942 2.1263 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7960 -2.0993 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1266 -3.5864 1.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6782 -1.4002 -1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4624 -2.6013 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6444 -3.2030 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8237 2.8392 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3316 1.6779 -2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9295 -0.0746 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1167 1.4463 1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5810 2.6754 -2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4982 -1.3639 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4154 -2.8484 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4361 -1.5665 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6099 -2.9370 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2827 -4.0807 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8369 -4.3613 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3265 -2.0314 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8732 0.0013 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9697 3.2277 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6409 2.5441 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 11 2 0 0 0 0
3 14 1 0 0 0 0
3 41 1 0 0 0 0
4 17 1 0 0 0 0
4 42 1 0 0 0 0
5 20 1 0 0 0 0
5 43 1 0 0 0 0
6 24 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 13 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 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
15 21 2 0 0 0 0
15 29 1 0 0 0 0
16 20 1 0 0 0 0
16 30 1 0 0 0 0
17 22 1 0 0 0 0
18 23 2 0 0 0 0
18 31 1 0 0 0 0
19 20 2 0 0 0 0
19 32 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
22 24 2 0 0 0 0
22 33 1 0 0 0 0
23 24 1 0 0 0 0
23 34 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 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
4. 国际命名与标识
4.1 IUPAC Name
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C20H18O6/c1-10(2)3-5-14-19(25)18-16(24)8-12(22)9-17(18)26-20(14)13-6-4-11(21)7-15(13)23/h3-4,6-9,21-24H,5H2,1-2H3
4.3 InChlKey
KEIIIPKLVSSAEI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=C(C=C(C=C3)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
