3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 0 0 0 0 0 0999 V2000
2.6783 2.1167 -0.8034 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5701 -0.5994 0.0494 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6631 -1.4905 0.8106 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1792 -2.0805 1.0985 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3100 1.2086 -0.2879 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7297 0.7921 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3784 -1.1473 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5078 0.2517 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2360 -0.3208 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 1.0782 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0144 -0.8610 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9319 0.5528 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6317 1.6893 1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9028 -2.3429 -1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9588 -0.4145 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3669 -0.0040 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4632 2.5931 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2327 -3.4901 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3707 1.7150 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6544 1.2455 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4032 -0.8506 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1456 3.8139 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4176 -4.4740 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9797 1.6553 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7281 -0.4384 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0158 0.8117 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0260 4.6633 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8213 4.4425 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8144 -5.5910 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9830 -4.5248 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9679 1.9381 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3461 -1.4973 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2930 1.1019 2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0550 2.2757 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8144 -2.0662 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2166 -2.6553 -2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4395 2.1947 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2625 -3.5056 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7203 2.4912 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2061 2.6288 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0471 -0.0071 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5348 -1.0972 0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2627 5.6082 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5252 4.8829 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9709 4.1600 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1972 4.5064 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9815 5.4608 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2462 3.9254 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6904 -6.5594 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1964 -5.5766 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8612 -5.5047 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3183 -4.3162 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7489 -5.5278 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7275 -3.8331 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2294 -2.2702 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8947 0.5038 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 9 1 0 0 0 0
2 41 1 0 0 0 0
3 15 2 0 0 0 0
4 21 1 0 0 0 0
4 55 1 0 0 0 0
5 26 1 0 0 0 0
5 56 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 19 2 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
16 20 1 0 0 0 0
16 21 2 0 0 0 0
17 22 2 0 0 0 0
17 37 1 0 0 0 0
18 23 2 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
23 30 1 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
25 26 2 0 0 0 0
25 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]chromen-4-one
4.2 InChl
InChI=1S/C25H26O5/c1-14(2)5-7-16-9-18(10-17(24(16)28)8-6-15(3)4)20-13-30-22-12-19(26)11-21(27)23(22)25(20)29/h5-6,9-13,26-28H,7-8H2,1-4H3
4.3 InChlKey
BGFLPCCZHOCCKB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2=COC3=CC(=CC(=C3C2=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
