3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-3.6020 1.5853 -1.1023 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7588 -1.4461 -2.1073 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0905 -1.4026 -0.2486 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4567 -1.4333 -0.2931 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4181 -2.3524 0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2700 1.2611 0.8405 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5927 -0.0364 0.5878 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1384 0.1706 0.2950 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0229 2.2577 -0.3439 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2471 1.1930 -0.8773 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4653 2.4850 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3853 -1.1647 1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7767 0.8688 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7288 -1.2058 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0072 1.9128 2.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9607 0.6572 1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9155 -2.4971 1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7021 3.6275 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1746 -2.3774 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1576 0.3063 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0007 -1.3606 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5944 -0.0949 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6572 0.6225 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0980 -1.4177 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8995 -0.1587 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2394 -0.4483 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3740 1.8349 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8833 0.7291 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9300 3.0558 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5754 3.1320 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8808 -0.9229 2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6678 -1.3193 1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3989 1.7479 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0190 0.1652 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7931 2.6343 2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0050 1.1728 3.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9296 2.4684 2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7402 1.6872 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8071 0.0332 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0375 0.6355 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0791 -3.1805 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1531 -2.9588 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3166 4.1766 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5207 4.2476 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7863 3.5339 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6466 -3.3170 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0640 1.0355 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5935 -0.5799 -0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6180 2.1560 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6214 1.6474 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5840 -1.5499 -2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4070 -0.2875 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5870 0.2790 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 49 1 0 0 0 0
2 21 1 0 0 0 0
2 51 1 0 0 0 0
3 21 2 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 17 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 20 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 19 2 0 0 0 0
14 21 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,5S,6R,8S,8aR)-8-hydroxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H28O5/c1-12-11-16(21)20(3)14(17(22)23)5-4-6-15(20)19(12,2)9-7-13-8-10-25-18(13)24/h5,8,12,15-16,21H,4,6-7,9-11H2,1-3H3,(H,22,23)/t12-,15-,16+,19+,20+/m1/s1
4.3 InChlKey
VIZZFMPBFLWOFS-JJOBAADDSA-N
4.4 Canonical SMILES
CC1CC(C2(C(C1(C)CCC3=CCOC3=O)CCC=C2C(=O)O)C)O
4.5 lsomeric SMILES
C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CCOC3=O)CCC=C2C(=O)O)C)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
