3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 0 0 0 0 0 0999 V2000
-1.7335 0.4889 0.2947 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5805 0.7447 0.1151 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2147 -3.0161 -1.1614 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6572 -2.1822 -0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0857 2.1431 1.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7510 -0.6642 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3968 1.2375 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5372 -0.1794 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2527 0.4421 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3933 -0.9748 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0392 0.9268 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6513 -1.5282 1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9162 2.4255 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9002 -0.5074 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6620 -0.8953 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3307 -1.6823 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0889 0.2784 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5159 -2.4367 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 3.5985 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7806 -1.9591 -0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2287 -3.6731 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3674 4.5774 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0496 -1.0550 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9024 1.3019 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2889 1.1464 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8610 -0.0294 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1413 -4.5262 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9083 -4.3165 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7260 5.7212 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9420 4.5934 -0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9992 -1.8295 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3700 1.5387 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3079 -0.8934 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0835 -2.0951 2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8214 2.1650 -2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2212 2.7135 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6586 -2.4486 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4883 -2.0221 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2295 3.6458 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4592 2.2188 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8232 1.4812 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9416 -0.1519 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3834 -5.4556 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6640 -4.7754 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0821 -4.0118 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3019 -4.4070 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0767 -5.3246 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3128 -3.7923 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5961 6.6761 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0896 5.7163 1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7674 5.6600 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2636 4.3966 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7006 5.5831 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7110 3.8785 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9976 -2.8196 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0153 1.8675 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 9 1 0 0 0 0
2 41 1 0 0 0 0
3 20 2 0 0 0 0
4 23 1 0 0 0 0
4 55 1 0 0 0 0
5 25 1 0 0 0 0
5 56 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
12 18 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 19 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
15 23 2 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 24 2 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
19 39 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
25 26 2 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]chromen-4-one
4.2 InChl
InChI=1S/C25H26O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-13,26-27,29H,7-8H2,1-4H3
4.3 InChlKey
DOFKPAVSYGZVQD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2=CC(=O)C3=C(C=C(C=C3O2)O)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
