3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
0.2951 1.8039 -0.5378 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2209 0.3821 -0.9303 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9363 2.5558 1.0977 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7881 -2.9097 -0.6934 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6389 -2.0487 -0.5141 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0922 -0.3055 2.4382 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7268 -0.4086 0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9464 1.0861 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3827 2.5167 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5933 0.7629 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1925 -0.5726 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4957 -1.2671 -0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8968 0.0694 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6748 3.0652 0.6610 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1429 -1.5928 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5216 -2.3518 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2432 -0.8903 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1709 0.2688 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7044 4.5800 0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6280 1.4954 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0359 -2.7929 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6238 0.0911 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6839 5.2911 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9487 -4.0135 0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1833 -0.0252 1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4475 0.0395 -1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8842 5.2660 1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2802 -5.1448 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4859 -4.3861 2.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5604 -0.1926 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8243 -0.1278 -1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3808 -0.2440 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6106 3.1262 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2646 2.6212 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9258 2.6891 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1021 -3.1760 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3736 -2.0381 -1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2032 2.4098 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5447 -2.0195 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7714 -0.3307 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5947 2.7228 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4760 5.0792 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7087 4.9798 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6387 6.3782 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1668 -3.0101 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5510 0.0128 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0289 0.1276 -2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1757 4.7603 2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9009 6.3503 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7628 -6.0960 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2283 -5.2167 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3438 -5.0695 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2527 -5.1619 2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9391 -3.5259 2.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6804 -4.7613 2.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4580 -0.1674 -2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0328 -0.0665 2.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9252 -0.8139 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 40 1 0 0 0 0
3 14 1 0 0 0 0
3 41 1 0 0 0 0
4 15 1 0 0 0 0
4 45 1 0 0 0 0
5 17 2 0 0 0 0
6 30 1 0 0 0 0
6 57 1 0 0 0 0
7 32 1 0 0 0 0
7 58 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
14 19 1 0 0 0 0
14 35 1 0 0 0 0
16 21 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 27 2 0 0 0 0
20 38 1 0 0 0 0
21 24 2 0 0 0 0
21 39 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
25 30 1 0 0 0 0
25 46 1 0 0 0 0
26 31 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-6-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C25H26O7/c1-12(2)5-7-15-22(29)16(10-19(27)13(3)4)25-21(23(15)30)24(31)17(11-32-25)14-6-8-18(26)20(28)9-14/h5-6,8-9,11,19,26-30H,3,7,10H2,1-2,4H3
4.3 InChlKey
RZHIZFURFGRHHQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=CC(=C(C=C3)O)O)CC(C(=C)C)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
