3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 70 0 1 0 0 0 0 0999 V2000
-4.8277 0.2942 -0.6644 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4441 0.8253 -0.4317 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7472 -5.6958 -0.1441 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2608 4.1203 -0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5327 -2.3916 1.1204 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3054 -2.3414 1.3322 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6149 -1.2090 0.9468 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9522 0.9490 -0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5641 3.0306 -1.2272 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2789 -2.9904 -1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3795 -3.8900 -0.1855 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5319 -1.9229 -1.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8030 -0.9088 -1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7843 1.1014 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4817 0.1637 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4940 2.2561 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4267 -1.0435 -0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7291 -0.1058 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5973 -4.9359 -0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2441 -4.5801 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4081 0.9666 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5452 3.4945 -0.0184 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7251 -0.2473 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2747 -1.3259 0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5941 4.4994 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5055 -0.2399 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8097 0.8106 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7490 -1.3873 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4981 5.0665 1.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8990 -0.2007 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5044 1.9094 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5916 0.8994 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8959 1.9525 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5765 4.8761 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1523 -2.1942 2.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6873 0.3949 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0112 -2.4802 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8587 -3.6195 -1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6620 -3.2764 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2529 -1.4101 -2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8391 -2.4159 -2.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9710 2.5160 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4992 1.9566 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9005 -1.8778 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9696 -4.4497 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2799 -5.6234 -1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9882 -5.2379 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7762 -3.8416 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6337 -5.1831 1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8649 1.6973 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7358 3.1751 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1017 1.2162 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2802 -6.3360 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3035 4.8864 -0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6279 4.2797 2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5228 5.5387 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2638 5.8273 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9573 2.7272 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6516 4.4728 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3297 5.5962 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4229 -3.0680 2.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4864 -1.3125 2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0285 -2.1106 3.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0273 -1.9120 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9213 3.6576 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4636 -0.6705 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4610 0.9275 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7536 0.5062 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 52 1 0 0 0 0
2 23 1 0 0 0 0
2 27 1 0 0 0 0
3 19 1 0 0 0 0
3 53 1 0 0 0 0
4 22 1 0 0 0 0
4 54 1 0 0 0 0
5 24 1 0 0 0 0
5 35 1 0 0 0 0
6 28 2 0 0 0 0
7 30 1 0 0 0 0
7 64 1 0 0 0 0
8 32 1 0 0 0 0
8 36 1 0 0 0 0
9 33 1 0 0 0 0
9 65 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 21 2 0 0 0 0
16 22 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
22 51 1 0 0 0 0
23 24 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
25 34 2 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 32 2 0 0 0 0
31 33 2 0 0 0 0
31 58 1 0 0 0 0
32 33 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(4-hydroxy-3-methylbutyl)phenyl]-3,6-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C27H32O9/c1-13(2)18(29)10-16-9-17(8-15(22(16)31)7-6-14(3)12-28)25-27(35-5)24(33)21-20(36-25)11-19(30)26(34-4)23(21)32/h8-9,11,14,18,28-32H,1,6-7,10,12H2,2-5H3
4.3 InChlKey
JOFIZXLDARFSIK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)CC(C(=C)C)O)O)CO
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
