3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 0 0 0 0 0 0999 V2000
-2.1093 -3.0368 1.9024 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0472 -0.6460 -2.2537 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 2.3743 -0.5807 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2732 0.6211 0.2779 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0945 0.9039 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2715 -0.1559 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5792 -2.0788 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4535 2.2981 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0974 -1.8443 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3990 -0.9817 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4408 -2.3404 0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4098 -1.1355 -1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5144 -0.2795 -1.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1726 2.3543 1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6301 -1.4128 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0706 -2.1236 1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0394 -0.9187 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9432 2.6886 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0589 -1.1867 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7013 2.7239 1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7278 3.0848 -0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7681 -0.2241 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2121 0.0178 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7273 1.3000 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0339 -1.0660 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0976 1.5038 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4040 -0.8622 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9360 0.4227 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2676 0.5982 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0900 0.9538 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8733 -3.0336 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8054 -2.2497 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1541 2.9990 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3451 2.6453 -0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2793 -0.8665 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4439 -0.8292 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7135 -0.7590 -2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6248 0.7171 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2742 2.0910 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4399 -2.5127 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4788 -0.3817 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5526 -1.8319 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9612 2.0113 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9155 2.4615 2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2615 3.7263 1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4313 2.6220 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7340 2.7637 -1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7818 4.1729 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2777 0.4434 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0496 -2.8005 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4059 -0.1736 -2.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6576 -2.0826 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5065 2.5076 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0531 -1.7087 0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0099 2.1834 -0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4664 1.5682 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 50 1 0 0 0 0
2 12 1 0 0 0 0
2 51 1 0 0 0 0
3 24 1 0 0 0 0
3 55 1 0 0 0 0
4 28 1 0 0 0 0
4 56 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 10 2 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 14 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 35 1 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 2 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol
4.2 InChl
InChI=1S/C24H28O4/c1-16(2)5-4-6-17(3)7-12-21-23(27)13-18(14-24(21)28)8-9-19-10-11-20(25)15-22(19)26/h5,7-11,13-15,25-28H,4,6,12H2,1-3H3/b9-8+,17-7+
4.3 InChlKey
OEILZVSHVTYHKL-MZYNZGBKSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC1=C(C=C(C=C1O)C=CC2=C(C=C(C=C2)O)O)O)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC1=C(C=C(C=C1O)/C=C/C2=C(C=C(C=C2)O)O)O)/C)C
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 大叶白头翁 |
Common Pearleverlasting |
Anaphalis margaritacea |
7. 相关靶点
8. 相关疾病
