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
-1.1348 -0.1106 -0.0447 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7510 2.8579 -0.9192 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6668 -1.7725 -0.4864 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6189 -3.3396 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9013 -1.6589 1.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4798 0.0585 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9312 1.3600 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3844 -1.0020 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9697 2.5056 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6560 -1.3941 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8028 -1.4615 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2885 1.5952 -0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7442 -0.7707 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8815 -2.3637 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0567 -1.0915 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4266 -2.4931 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6789 -1.0279 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1927 0.5321 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9798 -0.6235 -1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5169 2.8893 0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3046 -1.9591 1.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5584 -1.5891 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6823 -2.0230 1.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2601 2.9224 1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5984 0.7194 -1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9056 1.0286 -1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9026 2.5358 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1221 3.3163 2.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4542 2.3938 -0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9555 -0.0338 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1559 2.2751 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4270 3.4001 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0291 -3.4870 0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2862 -0.6391 -1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2513 0.7127 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7035 -1.4131 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4233 -0.5121 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3183 3.1866 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6376 -2.2971 2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0594 -2.4117 2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8831 1.5297 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7139 2.8255 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2411 -2.6286 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6498 2.0582 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5441 1.8261 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 3.4226 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7545 3.5982 3.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8037 4.1727 2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6171 2.4838 3.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0599 -2.0273 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0294 2.3775 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1076 2.7310 -1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6540 3.1324 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4401 0.0933 -2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7262 0.0658 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5987 -1.0612 -1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 42 1 0 0 0 0
3 13 1 0 0 0 0
3 43 1 0 0 0 0
4 14 2 0 0 0 0
5 22 1 0 0 0 0
5 50 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 20 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 16 2 0 0 0 0
11 17 2 0 0 0 0
11 21 1 0 0 0 0
12 18 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 22 2 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 25 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
23 40 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 26 2 0 0 0 0
25 41 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C25H26O5/c1-14(2)5-7-16-11-17(8-10-19(16)26)23-13-22(29)24-21(28)12-20(27)18(25(24)30-23)9-6-15(3)4/h5-6,8,10-13,26-28H,7,9H2,1-4H3
4.3 InChlKey
NZIDLHYOWGCCCH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)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
