3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 0 0 0 0 0 0999 V2000
4.1320 1.1715 -0.8575 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7907 -2.9782 -0.4849 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6977 -2.9118 -1.4008 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8195 0.7485 1.1923 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9744 -0.9111 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7670 1.1017 -1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5820 -0.9806 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9668 0.4640 -0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7819 -1.6333 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5744 0.3942 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2609 -1.6107 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9907 -1.0116 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7389 2.5876 -1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6747 -1.7150 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0464 -1.9638 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3212 -1.2392 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5701 -1.6544 1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5340 3.3821 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6255 -1.1191 1.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5208 4.2190 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3157 -1.1122 -0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4800 -0.7109 1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4959 -0.4416 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6601 -0.0404 1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6861 -0.3739 0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8729 -1.2007 3.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3746 4.9866 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5830 4.4589 -0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6681 0.0944 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3475 0.9183 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2439 -2.6415 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0595 -1.1681 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7780 -0.2382 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3698 -0.5175 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9770 2.7960 -2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 2.9207 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2639 -2.7628 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6519 -2.4750 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8440 -2.1945 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3115 3.2620 0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9609 2.1035 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5307 -3.2221 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1901 -1.5244 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7001 -0.8090 2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2733 -0.3431 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7882 0.3753 2.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4365 -0.1130 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9033 0.5752 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6102 -0.9616 0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9001 -0.1984 3.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8270 -1.6983 3.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0863 -1.7677 3.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2158 4.8031 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3356 6.0619 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5426 4.6924 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3339 5.3076 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5184 4.6968 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8078 3.5881 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4046 0.7473 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 41 1 0 0 0 0
2 9 1 0 0 0 0
2 42 1 0 0 0 0
3 14 2 0 0 0 0
4 29 1 0 0 0 0
4 59 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
6 13 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
10 30 1 0 0 0 0
11 17 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 18 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 29 2 0 0 0 0
23 45 1 0 0 0 0
24 29 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one
4.2 InChl
InChI=1S/C25H30O4/c1-16(2)5-10-19-15-22(25(29)21(24(19)28)13-6-17(3)4)23(27)14-9-18-7-11-20(26)12-8-18/h5-8,11-12,15,26,28-29H,9-10,13-14H2,1-4H3
4.3 InChlKey
DTKWEYKKOWIPTN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=C(C(=C1O)CC=C(C)C)O)C(=O)CCC2=CC=C(C=C2)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
