3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
0.8604 1.2798 -0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9297 -1.2405 0.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7758 -3.5030 0.5707 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 2.4819 -0.3012 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9619 -0.1932 -2.2324 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9246 0.3132 0.3587 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6706 1.2905 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9008 0.0278 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5079 0.0417 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2304 1.1360 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3658 1.8702 -1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7688 -1.1192 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5684 -1.1842 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3718 2.3128 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4454 -2.3307 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8425 -2.3614 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6819 -1.0307 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3068 0.1453 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5272 1.3955 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7802 0.1859 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8537 3.5426 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5482 0.0157 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4075 0.3988 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9403 0.0583 -0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4237 -4.2455 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7995 0.4413 1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5661 0.2712 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6228 0.5408 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6966 2.1244 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6073 0.7841 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5948 1.1267 -2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9794 2.7552 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3231 2.1668 -1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6164 1.9772 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3606 -3.3093 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2504 -1.9408 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6984 4.1483 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5731 3.9738 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2127 -2.1621 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8251 0.5343 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5325 -0.0748 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1845 -3.6429 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1604 -5.1155 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3245 -4.5959 -1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2812 0.6077 2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9947 -0.1776 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2931 0.1770 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 39 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 19 2 0 0 0 0
5 22 1 0 0 0 0
5 46 1 0 0 0 0
6 27 1 0 0 0 0
6 47 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 16 2 0 0 0 0
14 21 2 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
23 26 2 0 0 0 0
23 40 1 0 0 0 0
24 27 2 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-(2-methylbut-3-en-2-yl)chromen-2-one
4.2 InChl
InChI=1S/C21H20O6/c1-5-21(2,3)18-16(24)10-17(26-4)14-9-13(20(25)27-19(14)18)12-7-6-11(22)8-15(12)23/h5-10,22-24H,1H2,2-4H3
4.3 InChlKey
LCRIQVFKVCYUAO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C=C)C1=C2C(=C(C=C1O)OC)C=C(C(=O)O2)C3=C(C=C(C=C3)O)O
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
