3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-0.3667 -0.8682 0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0908 1.2047 -1.4294 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3204 3.4085 0.8341 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1747 -0.2710 -0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6717 -2.9610 -0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0043 -2.6128 -0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4027 -0.2408 0.5498 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0287 1.8271 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3392 1.2525 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6482 2.3320 -0.6713 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5031 -0.1048 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7824 -0.6292 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4579 2.0801 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8146 3.2724 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9053 0.1954 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7381 1.5523 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9250 -2.0630 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4925 -2.2229 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6712 -2.8367 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9846 2.7657 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8061 4.5187 -0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8426 -2.2877 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3723 -2.1739 1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5092 -1.7136 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5685 -1.4860 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7055 -1.0257 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2353 -0.9119 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6823 1.0785 1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0234 2.6471 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1243 2.8311 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6118 2.1950 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7375 -3.8981 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6748 2.4588 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7609 3.5294 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4420 1.9126 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4715 1.5376 -2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9666 4.8910 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6386 5.1965 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2012 3.8195 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1647 -1.2221 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8586 -2.6189 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1024 -1.7982 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9759 -1.4002 2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2141 -0.5816 -1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7216 0.0954 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 36 1 0 0 0 0
3 13 1 0 0 0 0
3 39 1 0 0 0 0
4 15 1 0 0 0 0
4 40 1 0 0 0 0
5 18 1 0 0 0 0
5 22 1 0 0 0 0
6 17 2 0 0 0 0
7 27 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 12 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 20 1 0 0 0 0
14 21 2 0 0 0 0
15 16 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 37 1 0 0 0 0
21 38 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 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-2-(4-hydroxyphenoxy)chromen-4-one
4.2 InChl
InChI=1S/C20H18O7/c1-10(2)14(22)7-13-15(23)8-16(24)19-17(25)9-18(27-20(13)19)26-12-5-3-11(21)4-6-12/h3-6,8-9,14,21-24H,1,7H2,2H3
4.3 InChlKey
BMYNHTLJWIVABZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C(CC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)OC3=CC=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
