3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
1.7697 0.7310 -0.3735 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5230 -5.1299 -0.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4986 1.3248 -0.2007 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3784 -2.4287 0.9181 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1218 -2.8851 0.9299 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5851 -2.1308 0.4859 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1813 2.2498 -1.2475 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5725 -1.9427 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8030 -3.0748 -0.2380 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6918 -0.9376 -1.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7482 -0.1609 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2677 -4.1462 -1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1911 0.9426 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7181 -3.7163 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2962 1.6569 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4105 -0.5504 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5156 0.1638 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9585 1.2672 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7511 2.8409 1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 -0.2487 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2744 -1.4642 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9704 4.0649 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6405 -0.7483 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1146 0.4660 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7191 -1.7968 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0738 5.0094 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0210 -0.9626 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9677 1.4760 -0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3468 1.2661 -0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8722 0.0491 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3618 6.2083 -0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6524 4.9240 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1141 -2.3170 2.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1646 -1.3861 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2932 -2.3830 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9571 -2.6594 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3433 -0.2399 -2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1384 -1.4648 -2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0900 -4.6449 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6051 -3.6970 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5928 -4.1806 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0740 -2.9677 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1898 -4.4867 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0684 -1.4078 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2597 1.8147 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6729 2.6092 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0455 3.0554 2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9859 4.1859 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2108 -5.7760 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7029 2.0477 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5606 2.4248 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9471 -0.1163 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1807 7.1320 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7218 6.2040 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4031 6.2204 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0182 4.7226 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3569 5.8810 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4670 4.1657 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0253 -2.4592 2.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3473 -1.3558 2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5912 -3.1071 2.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9023 -2.7542 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0994 1.9349 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 24 1 0 0 0 0
2 12 1 0 0 0 0
2 49 1 0 0 0 0
3 13 1 0 0 0 0
3 50 1 0 0 0 0
4 21 1 0 0 0 0
4 33 1 0 0 0 0
5 25 2 0 0 0 0
6 27 1 0 0 0 0
6 62 1 0 0 0 0
7 29 1 0 0 0 0
7 63 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 2 0 0 0 0
21 25 1 0 0 0 0
22 26 2 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 27 2 0 0 0 0
24 28 2 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
29 30 2 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)-5-(3-methylbut-2-enyl)phenyl]-3-methoxychromen-4-one
4.2 InChl
InChI=1S/C26H30O7/c1-14(2)5-7-16-9-18(10-17(23(16)30)8-6-15(3)13-27)25-26(32-4)24(31)22-20(29)11-19(28)12-21(22)33-25/h5,9-12,15,27-30H,6-8,13H2,1-4H3
4.3 InChlKey
DJUDTARIJQVMAT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)CC=C(C)C)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
