3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
1.0734 -0.8307 0.7095 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1146 1.6342 0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0148 3.7572 -0.8519 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1478 2.3370 -0.5867 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6921 -0.6528 0.1630 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0773 0.3946 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6865 0.3460 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9780 1.4638 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8447 -0.8001 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1174 0.0994 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4912 1.3881 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7566 1.5646 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6564 2.6369 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0475 2.6832 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5762 -0.0967 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2971 -0.8825 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2550 -1.7122 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9074 -2.9986 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3387 0.2189 1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2020 -0.6000 -0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7210 0.0322 1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5842 -0.7866 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3438 -0.4705 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3550 -3.8530 -1.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0083 -3.7022 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2642 -1.1702 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7657 -0.4744 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2995 -1.2965 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5745 3.5968 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6392 -1.8589 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9204 -1.2601 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8683 0.6125 2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6228 -0.8501 -1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3074 0.2803 2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0030 -1.1803 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4073 2.5196 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0137 -3.3009 -2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9053 -4.7267 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4918 -4.1974 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5935 -3.0885 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1521 -4.1323 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5548 -4.5246 1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0557 3.6181 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8979 -2.1792 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1198 -0.4853 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3436 -1.2508 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 36 1 0 0 0 0
3 13 1 0 0 0 0
3 43 1 0 0 0 0
4 11 2 0 0 0 0
5 23 1 0 0 0 0
5 26 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 12 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 17 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
14 29 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
17 31 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C21H20O5/c1-12(2)4-9-15-17(22)10-18(23)19-20(24)16(11-26-21(15)19)13-5-7-14(25-3)8-6-13/h4-8,10-11,22-23H,9H2,1-3H3
4.3 InChlKey
DDLPIQXHEKZHQX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC=C(C=C3)OC)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
