3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
-1.1329 0.0335 0.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8024 2.8139 -0.2138 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1701 -1.6320 1.4501 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4382 3.6182 -0.8847 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0273 -0.0016 -1.9343 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3942 -0.1420 -0.0309 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9155 1.2363 0.4029 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4981 2.2149 -0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2155 0.2700 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8088 1.4766 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0120 -0.7792 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0385 2.5484 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9799 0.6032 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1910 1.6489 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3773 0.8629 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3926 -0.6096 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3914 -2.0835 1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4606 0.7779 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8608 0.2624 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2454 1.1253 1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2967 -3.0527 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2032 0.3742 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2102 -0.0752 -0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5948 0.7877 1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8123 -3.5914 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0773 0.1874 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4404 -0.1491 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8347 -4.5561 -1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1718 -3.2503 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1232 -0.5304 -1.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2651 -0.3884 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7483 1.6937 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0786 3.1409 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6002 1.8417 -1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9973 -2.5656 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5549 -1.9055 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7064 1.8217 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8145 0.2372 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8863 1.5922 2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2538 -3.3479 -0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6734 0.5458 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6895 2.6362 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5799 -0.5434 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2655 0.9946 2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0711 -1.5602 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1383 -0.1904 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1762 -4.7843 -1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3050 -5.4980 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3958 -4.1352 -2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2044 -2.4386 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8335 -2.9501 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6094 -4.1348 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4783 -0.3545 -2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0364 0.0571 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3871 -1.5928 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9130 0.1480 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2919 -1.4582 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2946 -0.0513 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5528 -0.5470 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 14 1 0 0 0 0
2 42 1 0 0 0 0
3 16 1 0 0 0 0
3 45 1 0 0 0 0
4 12 2 0 0 0 0
5 19 1 0 0 0 0
5 46 1 0 0 0 0
6 26 1 0 0 0 0
6 59 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 32 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
20 39 1 0 0 0 0
21 25 2 0 0 0 0
21 40 1 0 0 0 0
22 27 2 0 0 0 0
22 41 1 0 0 0 0
23 26 2 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
27 30 1 0 0 0 0
27 31 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 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C25H28O6/c1-13(2)5-8-17-23(29)18(9-6-14(3)4)25-22(24(17)30)20(28)12-21(31-25)16-10-7-15(26)11-19(16)27/h5-7,10-11,21,26-27,29-30H,8-9,12H2,1-4H3/t21-/m0/s1
4.3 InChlKey
ZTEYEFPSJPSRRA-NRFANRHFSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)O)C
4.5 lsomeric SMILES
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)O)C
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
