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
0.5268 -0.5067 0.2074 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5442 1.9001 1.0604 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8560 -2.6223 -0.3273 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5758 -3.8886 -0.7783 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7797 0.2114 0.1433 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 0.6848 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8990 -0.5029 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6679 -1.6204 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7072 1.8889 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9148 0.7496 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0622 -1.5590 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6826 -0.3698 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9848 -2.8606 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1287 2.5750 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1147 -1.6731 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5092 -2.8117 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3553 3.8313 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5482 -1.5592 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2817 4.8177 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6660 4.3503 -1.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1921 -0.4272 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6558 -0.2596 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4856 -1.3788 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2118 1.0179 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8715 -1.2205 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5977 1.1763 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4275 0.0571 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8717 1.5801 1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2723 2.5756 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7682 -0.3213 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4220 1.9734 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0211 -3.7114 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0909 -2.4496 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0264 5.1670 -0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7155 5.6852 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8314 4.4123 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0022 3.6083 -2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4052 4.6325 -2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0648 5.2321 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5059 1.7572 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6432 0.4697 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3160 -3.3871 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0989 -2.3908 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5805 1.9016 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5133 -2.0955 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0185 2.1768 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9885 1.1600 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 40 1 0 0 0 0
3 11 1 0 0 0 0
3 42 1 0 0 0 0
4 13 2 0 0 0 0
5 27 1 0 0 0 0
5 47 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 2 0 0 0 0
11 12 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C22H20O5/c1-13(2)3-10-17-18(24)12-20(26)21-19(25)11-16(27-22(17)21)9-6-14-4-7-15(23)8-5-14/h3-9,11-12,23-24,26H,10H2,1-2H3/b9-6+
4.3 InChlKey
UACBSTHIFSMGJX-RMKNXTFCSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C=CC3=CC=C(C=C3)O)C
4.5 lsomeric SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)/C=C/C3=CC=C(C=C3)O)C
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
