3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-0.9215 -1.6877 0.6827 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7990 -1.4271 0.2155 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1600 2.3524 -0.9788 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5088 3.1778 0.6402 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3977 2.1126 -0.7244 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7000 2.0827 -0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4716 0.4673 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7094 1.2198 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4241 -1.5474 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0708 0.3627 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1724 -0.9438 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5733 -0.8401 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2207 1.0730 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3036 2.0102 0.4248 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5398 -2.9492 0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2628 0.9789 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4210 0.1438 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7428 2.4203 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4832 -3.9771 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1569 -1.0957 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8023 0.6512 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5754 -4.9563 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0452 3.2635 -1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7178 2.0466 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3360 1.3181 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5834 0.4667 -1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5789 -5.9513 -1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5552 -5.1311 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6449 1.7986 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8923 0.9473 -1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4232 1.6134 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4778 1.9072 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4522 0.5351 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2329 1.4091 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4942 -3.0812 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7999 -3.1080 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2882 -3.9087 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9174 -1.7898 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4874 -0.7560 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2474 2.6772 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8225 2.7155 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4482 4.1809 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0991 3.5591 -1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8857 3.6555 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5075 1.4397 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7500 2.3377 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7418 1.4714 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1836 -0.0496 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4049 -5.7688 -2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6869 -6.9692 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3554 -5.8881 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3654 -4.7259 1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4683 -4.6761 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7537 -6.1985 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0527 2.3168 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4880 0.7968 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0901 1.8672 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 39 1 0 0 0 0
3 13 1 0 0 0 0
3 40 1 0 0 0 0
4 14 1 0 0 0 0
4 44 1 0 0 0 0
5 16 2 0 0 0 0
6 31 1 0 0 0 0
6 57 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 2 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
9 15 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 23 1 0 0 0 0
18 24 2 0 0 0 0
19 22 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 29 1 0 0 0 0
25 47 1 0 0 0 0
26 30 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C25H26O6/c1-13(2)5-10-17-22(28)18(11-20(27)14(3)4)23(29)21-24(30)19(12-31-25(17)21)15-6-8-16(26)9-7-15/h5-9,12,20,26-29H,3,10-11H2,1-2,4H3
4.3 InChlKey
MHYBVRYBSLBMGT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)CC(C(=C)C)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
