3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
2.0306 3.2040 0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6233 4.1227 0.8726 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3537 0.1391 2.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9877 -0.9970 1.9499 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5850 -3.3623 0.5655 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1312 -3.1716 -0.5326 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1621 1.7417 0.6525 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9399 1.3188 -0.8983 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6050 1.2358 -0.7651 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8589 2.8294 -0.5450 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3498 0.8556 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3507 3.0315 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0230 0.5142 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1826 0.7225 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3352 2.0309 1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5368 0.0655 -0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7374 3.7256 -1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0157 -0.3014 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1277 -1.1201 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8147 0.1615 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1931 -0.5193 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 -2.2097 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6835 -0.9280 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2744 -2.1137 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2246 -1.3226 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3703 -1.4959 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2641 -3.3775 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4034 -2.2965 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5914 -2.4831 -1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7834 1.1593 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1059 2.0690 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2841 -0.2194 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4299 1.3317 -2.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0435 2.7301 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9873 2.4836 2.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8808 1.1218 1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5578 3.5350 -2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8066 4.7837 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2130 3.5915 -2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9777 4.1557 0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1144 -1.2060 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1488 1.0783 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2609 0.0077 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6762 -0.8396 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1714 -0.8017 2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2293 -1.8824 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9673 -2.9229 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3779 -0.9428 -1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1124 -4.3649 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5061 -3.2686 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1451 -2.6449 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4070 -2.8546 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6866 -3.5373 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5213 -1.8931 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5011 -2.1833 -0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 40 1 0 0 0 0
2 12 2 0 0 0 0
3 14 2 0 0 0 0
4 18 1 0 0 0 0
4 45 1 0 0 0 0
5 22 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 47 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
20 23 2 0 0 0 0
20 42 1 0 0 0 0
21 25 2 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
26 28 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 29 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z,7S)-3-hydroxy-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-7-(4-hydroxy-3-methoxyphenyl)-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione
4.2 InChl
InChI=1S/C23H26O6/c1-5-6-7-8-17(25)19-15-12-14(13-9-10-16(24)18(11-13)29-4)22(2,20(19)26)21(27)23(15,3)28/h5-11,14-15,24-25,28H,12H2,1-4H3/b6-5+,8-7+,19-17-/t14-,15?,22?,23?/m0/s1
4.3 InChlKey
GSRGQKYQEBYBAG-HFRWBNCYSA-N
4.4 Canonical SMILES
C/C=C/C=C/C(=C/1\C2C[C@H](C(C1=O)(C(=O)C2(C)O)C)C3=CC(=C(C=C3)O)OC)/O
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
