3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 52 0 0 0 0 0 0 0999 V2000
-0.3064 0.0998 -1.8979 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3206 3.6296 1.2730 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6313 0.9901 1.4355 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6409 -0.3413 -1.6597 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0150 1.8632 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3451 2.1896 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6403 -2.0055 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9807 0.5239 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4576 -0.1590 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7511 0.8240 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3093 0.5456 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7954 -0.5654 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4771 1.4240 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0968 -1.5502 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4253 2.6080 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4327 1.2660 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6550 2.3080 1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9670 -2.4865 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1641 -2.9519 -1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1555 0.2352 -2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0792 -1.4953 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8628 -2.0710 1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8928 -1.9744 2.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3785 -2.9066 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5626 3.2621 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2712 2.0549 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8911 -1.9952 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8222 0.4657 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3017 -0.2447 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6474 1.6313 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0052 -2.0123 0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7768 -2.1849 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0071 2.8864 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8713 -3.5016 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7587 -2.4932 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2971 -1.8373 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0404 -3.9689 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8766 -2.9857 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2014 -2.6278 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9093 0.7815 -2.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1747 0.4524 -2.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3157 -0.8355 -2.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3859 -0.9150 2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0208 -0.4486 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2604 3.5004 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1426 0.3755 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6793 -2.9672 3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2900 -1.3570 3.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0454 -1.5207 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5655 -3.5717 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9952 -2.2635 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1622 -3.5559 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 44 1 0 0 0 0
2 15 1 0 0 0 0
2 45 1 0 0 0 0
3 16 1 0 0 0 0
3 46 1 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 10 2 0 0 0 0
5 15 1 0 0 0 0
6 13 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 16 2 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
11 13 2 0 0 0 0
11 20 1 0 0 0 0
13 30 1 0 0 0 0
14 21 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 24 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
4. 国际命名与标识
4.1 IUPAC Name
1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]-2-methylpropan-1-one
4.2 InChl
InChI=1S/C20H28O4/c1-12(2)7-6-8-14(5)9-10-15-16(21)11-17(22)18(20(15)24)19(23)13(3)4/h7,9,11,13,21-22,24H,6,8,10H2,1-5H3/b14-9+
4.3 InChlKey
TXDNBNXWWCEVMG-NTEUORMPSA-N
4.4 Canonical SMILES
CC(C)C(=O)C1=C(C=C(C(=C1O)CC=C(C)CCC=C(C)C)O)O
4.5 lsomeric SMILES
CC(C)C(=O)C1=C(C=C(C(=C1O)C/C=C(\C)/CCC=C(C)C)O)O
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
