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
-0.3309 -2.4654 0.7794 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7035 1.3690 -1.3595 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3550 -2.3236 0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8417 1.1867 -0.9671 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1009 1.3035 0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0263 -0.4651 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2523 0.2304 -1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6377 -0.5179 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7755 0.1408 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1168 0.8520 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7510 -1.7734 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1397 -1.7212 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0024 -2.3771 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6954 0.0992 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8395 -0.6770 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4293 1.9572 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2173 -0.1592 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5651 -1.8714 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5585 3.3515 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2181 -0.8726 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5217 1.0456 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7600 1.7080 1.8748 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5231 -0.3812 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8268 1.5371 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8275 0.8238 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8649 -0.4914 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0047 0.9997 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4442 0.0704 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0395 1.2466 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0845 -3.3559 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3115 -2.5210 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6120 3.6455 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0333 4.0861 0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1382 3.4067 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7971 1.7104 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0001 -1.8107 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7554 1.6129 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2377 -3.1842 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6805 0.7026 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2769 2.5035 2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2983 -0.9405 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0512 2.4766 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1306 2.1453 0.5100 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 9 1 0 0 0 0
2 35 1 0 0 0 0
3 12 1 0 0 0 0
3 38 1 0 0 0 0
4 14 2 0 0 0 0
5 25 1 0 0 0 0
5 43 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
16 22 2 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 23 1 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
21 37 1 0 0 0 0
22 39 1 0 0 0 0
22 40 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)-6-(3-methylbut-3-enyl)chromen-4-one
4.2 InChl
InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h4-7,9-10,21-23H,1,3,8H2,2H3
4.3 InChlKey
DVRTYCVNBDPOBQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=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
