3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
0.8365 0.6394 -0.7156 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7655 -1.9814 -0.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5257 -2.3939 0.6510 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8974 0.9412 0.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7846 -0.6629 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 -0.5478 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6417 -1.6141 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6031 0.4758 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4122 -1.8473 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3889 -0.1598 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8230 -1.4715 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2682 -2.8017 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6554 -2.9141 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8302 0.1283 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0585 1.4133 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5268 0.7680 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7701 2.7209 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6609 -0.1386 -1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3717 0.6697 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8996 3.4241 -0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2602 3.6000 1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0265 0.1345 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7374 0.9429 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5650 0.6752 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5066 0.0887 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0778 0.9635 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6972 -3.6441 0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1344 -3.8414 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7057 0.9616 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8225 1.7574 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2566 -0.5610 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7401 0.8830 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4533 2.7977 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0665 3.9147 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4811 4.2002 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8961 3.0466 2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8477 4.4327 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4158 4.0060 1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0186 -2.8671 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6604 -0.0788 -1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1509 1.3638 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3158 0.6949 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 39 1 0 0 0 0
3 11 2 0 0 0 0
4 24 1 0 0 0 0
4 42 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 2 0 0 0 0
6 7 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 15 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
12 13 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 31 1 0 0 0 0
19 23 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 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C20H18O4/c1-12(2)3-8-15-18(22)10-9-16-19(23)17(11-24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-11,21-22H,8H2,1-2H3
4.3 InChlKey
NQKCBBHHFITUFF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC2=C1OC=C(C2=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
