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
-1.3580 -0.7179 0.0074 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4729 2.2224 0.4616 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0915 3.1200 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9703 -2.5171 0.6623 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5873 -0.9696 -0.6407 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1887 0.3805 0.4147 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7908 1.6659 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5301 0.8103 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0217 -0.4738 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3488 1.9765 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6319 0.0198 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9022 0.9843 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7232 -0.1335 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8074 -1.5884 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1781 -1.4169 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1938 0.0387 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5396 -0.0952 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0518 -0.1973 -1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9715 0.0753 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8691 -0.4278 0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3813 -0.5297 -1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2901 -0.6449 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2291 -0.3516 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9467 -0.2849 -2.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0422 -0.9452 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0597 0.5114 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4133 2.5019 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8714 1.5813 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3857 -2.5899 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3949 0.9625 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5542 -0.7423 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2271 0.0709 2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3570 -0.1239 -2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4508 0.5189 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5723 -0.5162 1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6960 -0.6991 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3746 2.1921 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8851 -2.3128 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3097 0.1370 -2.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8390 0.3441 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2507 -1.2868 -2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6559 -0.7279 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1060 -2.0317 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0608 -0.5411 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7021 -1.0835 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
2 37 1 0 0 0 0
3 10 2 0 0 0 0
4 15 1 0 0 0 0
4 38 1 0 0 0 0
5 22 1 0 0 0 0
5 45 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 13 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
16 19 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
18 21 2 0 0 0 0
18 33 1 0 0 0 0
19 23 2 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 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
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3
4.3 InChlKey
YHWNASRGLKJRJJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=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
