3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
0.8027 0.8403 -0.7167 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7615 -1.7635 -0.2685 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5977 -3.7580 0.8003 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5230 -2.2841 0.4987 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9312 1.0155 0.1728 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7656 -0.4537 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3780 -0.3592 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6346 -1.4569 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5705 0.7186 -0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4070 -1.6491 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8313 -1.3353 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4125 -0.0104 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2749 -2.6556 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6631 -2.7475 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0183 1.6049 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8566 0.2574 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5615 0.9480 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7159 2.9003 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6862 0.0367 -1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4014 0.7338 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1991 3.7273 1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8355 3.6440 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0545 0.2912 -1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7698 0.9883 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5963 0.7670 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4770 0.3669 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0380 1.2415 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1605 -3.6809 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6721 1.1229 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8688 1.9494 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2790 -0.3348 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7704 0.9107 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0255 -2.6608 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8427 3.1464 2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7765 4.5855 1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3516 4.0949 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3942 3.0524 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9983 4.0986 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4074 4.4512 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3519 -3.5738 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6877 0.1146 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1861 1.3586 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3487 0.8076 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 33 1 0 0 0 0
3 13 1 0 0 0 0
3 40 1 0 0 0 0
4 11 2 0 0 0 0
5 25 1 0 0 0 0
5 43 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 1 0 0 0 0
8 13 2 0 0 0 0
9 15 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 2 0 0 0 0
11 12 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
13 14 1 0 0 0 0
14 28 1 0 0 0 0
15 18 2 0 0 0 0
15 29 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 30 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 31 1 0 0 0 0
20 24 2 0 0 0 0
20 32 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17(23)18-19(24)15(10-25-20(14)18)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3
4.3 InChlKey
YGCCASGFIOIXIN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC=C(C=C3)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
