3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
4.1860 -1.0189 -0.4907 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8779 1.6431 -1.4782 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3292 -1.5900 -1.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8051 0.3180 1.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9355 -0.7396 0.1418 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6945 -1.8260 1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8027 -3.0070 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9738 0.6837 0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3766 -2.6786 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9053 3.0216 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6690 3.4571 -0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5942 1.7591 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5765 2.6654 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 -0.9898 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6310 0.4562 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1723 -1.4198 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5912 1.2890 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4161 -3.6054 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1525 -1.9296 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7144 3.2465 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7623 1.0565 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6817 -3.2409 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8073 2.4494 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1759 -0.7975 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2395 -1.3928 2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6587 -2.2441 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7613 -3.7479 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2980 -3.4834 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9679 0.9304 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2499 0.7578 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 2.8849 1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6622 3.8142 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8615 3.3799 -1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4797 4.5176 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3904 -0.6908 1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2678 0.8283 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0466 -4.6106 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7591 4.3188 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3304 -0.3357 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2683 -3.9828 -1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6806 2.9228 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7088 -2.3763 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6080 -0.6297 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 39 1 0 0 0 0
2 12 2 0 0 0 0
3 19 1 0 0 0 0
3 42 1 0 0 0 0
4 21 1 0 0 0 0
4 43 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 16 2 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
13 17 2 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 17 1 0 0 0 0
15 21 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 22 2 0 0 0 0
18 37 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,11,17-trihydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
4.2 InChl
InChI=1S/C19H20O4/c20-14-5-1-12-3-7-18(22)16(9-12)17-10-13(4-8-19(17)23)2-6-15(21)11-14/h3-4,7-10,14,20,22-23H,1-2,5-6,11H2
4.3 InChlKey
XVHOPVJSRBYOKK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(=O)CC1O)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
