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
-3.4020 0.5656 -0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3022 -0.3039 -2.7884 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3123 2.4076 0.1852 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7093 -3.1877 -0.6059 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6630 -1.1319 -2.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4287 1.8350 0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4780 1.0688 1.1167 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9176 2.4955 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7352 0.2714 2.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9995 -1.2845 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6791 -0.5664 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9679 1.1103 1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2847 -2.4353 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0404 -0.8325 1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5360 -3.2510 1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4597 2.4882 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6443 -0.9950 -1.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2512 -2.8612 -1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5085 3.1257 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7969 -2.6004 1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9473 3.1019 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9306 -2.1413 -2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0109 4.5708 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6692 2.4586 -2.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7334 -2.4285 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7103 -1.3000 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1319 -0.7016 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2022 -0.8450 1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0456 0.3518 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1158 0.2085 1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5374 0.8068 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4706 3.0908 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0472 2.9928 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7784 0.6141 3.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5321 1.6932 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1404 1.5479 2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3995 0.1021 1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5452 -1.3639 2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1515 -3.4311 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3397 -4.2545 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7880 1.9875 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7138 -3.7595 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6198 -1.6255 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3041 -3.2372 2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6329 3.6192 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8981 -2.4859 -3.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4413 5.1809 -1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9432 5.0383 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0683 4.6090 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3516 1.4094 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0869 2.9681 -2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7209 2.4503 -2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1632 -0.7478 -3.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2419 2.5037 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9071 -1.3012 2.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3738 0.8203 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4983 0.5566 2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0598 -0.5939 -2.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6064 2.1299 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 17 1 0 0 0 0
2 53 1 0 0 0 0
3 19 1 0 0 0 0
3 54 1 0 0 0 0
4 25 2 0 0 0 0
5 27 1 0 0 0 0
5 58 1 0 0 0 0
6 31 1 0 0 0 0
6 59 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 16 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 14 2 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 17 2 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 38 1 0 0 0 0
15 20 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 21 2 0 0 0 0
16 41 1 0 0 0 0
17 22 1 0 0 0 0
18 22 2 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 2 0 0 0 0
28 55 1 0 0 0 0
29 31 2 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,4-dihydroxyphenyl)-3-[(2R)-8-hydroxy-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methylchromen-5-yl]propan-1-one
4.2 InChl
InChI=1S/C25H28O6/c1-24(2,30)12-4-13-25(3)14-11-18-16(6-10-21(28)23(18)31-25)5-9-20(27)19-8-7-17(26)15-22(19)29/h4,6-8,10-12,14-15,26,28-30H,5,9,13H2,1-3H3/b12-4+/t25-/m1/s1
4.3 InChlKey
XPGMCKYYWPUVAF-QIJBTUPQSA-N
4.4 Canonical SMILES
C[C@]1(C=CC2=C(C=CC(=C2O1)O)CCC(=O)C3=C(C=C(C=C3)O)O)C/C=C/C(C)(C)O
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
