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
0.0036 0.0998 -0.4036 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6619 3.6972 0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0350 2.6284 0.5725 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2969 -1.9063 -0.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2625 0.2323 -0.4783 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7260 1.0315 0.4102 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3193 2.4697 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3625 0.2367 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9865 1.4285 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1588 2.6279 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1357 -0.8834 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2060 0.8181 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4832 -2.1592 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3780 1.4942 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5256 -0.8196 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1447 0.3649 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0257 0.3964 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7480 1.0432 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1607 -3.0690 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3891 0.1996 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1115 0.8466 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0419 -3.5533 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9321 0.4247 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2931 -4.4602 1.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2780 -3.1888 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4977 0.8043 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8626 3.1696 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4974 2.7402 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6325 -1.9414 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1582 -2.7124 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2287 0.4076 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6175 0.2159 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1236 1.3602 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0201 -3.3742 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0232 -0.1296 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5218 1.0227 -2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9929 2.4609 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2330 -1.6754 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6358 -4.7057 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9666 -3.9811 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7463 -5.3987 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1686 -2.3645 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6347 -4.0616 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0723 -2.8861 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4650 0.4343 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 10 2 0 0 0 0
3 14 1 0 0 0 0
3 37 1 0 0 0 0
4 15 1 0 0 0 0
4 38 1 0 0 0 0
5 23 1 0 0 0 0
5 45 1 0 0 0 0
6 7 1 0 0 0 0
6 12 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 1 0 0 0 0
8 11 2 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 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 22 2 0 0 0 0
19 34 1 0 0 0 0
20 23 2 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
22 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)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3
4.3 InChlKey
LPEPZZAVFJPLNZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)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
