3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
-3.4338 -0.3679 0.4610 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5600 -1.9534 -0.8003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9667 -1.8248 0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0861 2.9040 0.6505 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4433 1.9654 0.3714 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1609 -0.9536 -2.1408 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4982 0.1458 0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7086 -2.3959 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2778 -1.0165 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4056 -1.7162 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1404 0.0605 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7235 1.3833 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1116 -2.1642 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1070 -0.7675 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5557 0.5549 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3451 1.6131 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6887 2.5050 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5841 -3.9347 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5444 -2.1266 1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0066 0.8241 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8974 -0.3562 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4128 2.8771 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3130 -1.5582 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3635 -0.2277 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7991 -1.7801 -1.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7403 2.8866 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0814 -0.6556 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0348 0.3243 1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7963 2.5392 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2790 3.2780 -2.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4705 -0.5314 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4239 0.4485 1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1417 0.0207 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7938 -3.1881 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3783 2.2201 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1917 3.4063 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0152 -4.2085 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0848 -4.3960 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5744 -4.3926 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7602 -1.0567 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0117 -2.4592 2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5124 -2.6382 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7556 3.1721 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 -2.4872 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0516 2.9444 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5072 -1.6980 -2.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2433 -0.8373 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1404 -2.6200 -2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5629 -1.0816 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4921 0.6591 2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4837 3.3821 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4032 2.2918 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3737 1.6753 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8617 2.4553 -2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9285 4.1549 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4842 3.5255 -2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9343 0.8793 2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5336 -1.3071 -2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7869 0.5473 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 25 1 0 0 0 0
3 14 1 0 0 0 0
3 23 1 0 0 0 0
4 16 1 0 0 0 0
4 45 1 0 0 0 0
5 20 2 0 0 0 0
6 31 1 0 0 0 0
6 58 1 0 0 0 0
7 33 1 0 0 0 0
7 59 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 13 2 0 0 0 0
11 12 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
17 22 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 26 2 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
27 49 1 0 0 0 0
28 32 2 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,4-dihydroxyphenyl)-5-hydroxy-8-(2-methoxypropan-2-yl)-6-(3-methylbut-2-enyl)furo[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C26H26O7/c1-13(2)6-8-15-22(29)21-23(30)17(14-7-9-18(27)19(28)10-14)12-32-25(21)16-11-20(33-24(15)16)26(3,4)31-5/h6-7,9-12,27-29H,8H2,1-5H3
4.3 InChlKey
KPCKJJAGWJIIFY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=C(C3=C1OC(=C3)C(C)(C)OC)OC=C(C2=O)C4=CC(=C(C=C4)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
