3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
-1.0387 -0.8642 -0.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2747 -3.0923 -0.5928 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4292 3.6737 -0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7262 0.2698 0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8657 -2.2266 -0.1445 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5555 -1.4962 1.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7321 1.3862 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0676 0.0325 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4019 -0.3563 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3037 1.8160 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7350 2.3460 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4093 0.6010 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0705 1.9540 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7259 -1.7897 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4758 1.5784 0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3351 -2.2187 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5812 -2.7092 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0458 -1.5714 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9990 -0.8029 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9218 -2.6957 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0857 2.4894 1.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8236 -1.9770 -0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3663 -1.8849 1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2424 -3.0092 1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0400 0.6660 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4646 -2.6037 1.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8490 2.1820 2.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0474 3.9508 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7230 1.7110 -1.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2698 1.4855 -3.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7872 3.1557 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1798 1.2293 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2318 2.8353 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8541 2.7001 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5585 0.5369 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7815 -3.7740 -0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0097 -1.2136 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7633 -0.9802 -2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5654 -1.7351 -1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5449 -3.5693 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3790 0.8974 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7010 -2.8544 2.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2493 4.1861 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8553 1.1081 3.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3973 2.6920 3.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8893 2.5092 2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 4.2144 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0660 4.3168 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6226 4.5201 2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8376 -0.6927 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1873 1.3261 -3.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4960 2.3616 -3.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7738 0.6454 -3.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5127 3.6958 -1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8065 3.6276 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0905 3.2655 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5992 -1.7989 2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 43 1 0 0 0 0
4 12 1 0 0 0 0
4 50 1 0 0 0 0
5 14 2 0 0 0 0
6 23 1 0 0 0 0
6 57 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 2 0 0 0 0
12 13 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
15 21 2 0 0 0 0
15 35 1 0 0 0 0
16 17 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 23 2 0 0 0 0
19 25 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
22 39 1 0 0 0 0
23 26 1 0 0 0 0
24 26 2 0 0 0 0
24 40 1 0 0 0 0
25 29 2 0 0 0 0
25 41 1 0 0 0 0
26 42 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 30 1 0 0 0 0
29 31 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 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)phenoxy]-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C25H26O6/c1-14(2)5-7-16-11-17(8-10-19(16)26)30-23-13-22(29)24-21(28)12-20(27)18(25(24)31-23)9-6-15(3)4/h5-6,8,10-13,26-28H,7,9H2,1-4H3
4.3 InChlKey
SLJQOYUZQWTWBZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1)OC2=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
