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
-4.6776 0.9985 -1.1938 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6705 -1.2125 -1.7481 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4685 -1.3181 -0.2902 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1623 -1.7942 1.6125 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9043 0.2544 -1.1622 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2859 -0.2378 -0.0874 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5626 0.3063 0.6699 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8752 -0.5073 0.4329 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0271 0.5422 0.4751 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1480 -1.7541 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7158 1.8355 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6195 -2.0093 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4139 -2.5567 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3711 -0.0462 -1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4658 2.5846 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2215 2.0481 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3251 0.0198 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9964 -0.0589 1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4464 -0.3146 -0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4766 0.6544 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5971 2.8730 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7932 0.1529 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1593 -1.2811 0.2886 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7668 0.8767 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8442 -0.0557 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3445 0.1612 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0138 0.3655 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8766 -1.8947 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3403 -2.1971 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5642 2.2161 1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8729 2.1186 -0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5024 -2.6069 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4523 -2.1733 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2488 -3.5969 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6086 -2.5929 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4655 -0.4176 -2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1947 -0.5959 -2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4843 1.0026 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 2.4809 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5982 3.6554 0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4386 0.2030 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3775 -1.0637 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3312 0.9691 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8841 -0.6942 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6704 -0.1318 2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3888 0.3876 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4940 1.7440 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4614 2.5420 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3779 3.9349 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0459 1.1452 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4952 -1.8906 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7890 1.9376 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0252 -2.7546 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 50 1 0 0 0 0
2 19 2 0 0 0 0
3 23 1 0 0 0 0
3 25 1 0 0 0 0
4 23 1 0 0 0 0
4 53 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 21 2 0 0 0 0
17 20 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
20 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H28O5/c1-12-5-8-15-19(2,9-4-10-20(15,3)18(23)24)14(12)7-6-13-11-16(21)25-17(13)22/h11,14-15,17,22H,1,4-10H2,2-3H3,(H,23,24)/t14-,15+,17?,19+,20-/m0/s1
4.3 InChlKey
GZTUAPFQPZVTGA-LTWMUGOISA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC(=C)C2CCC3=CC(=O)OC3O)(C)C(=O)O
4.5 lsomeric SMILES
C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CC(=O)OC3O)(C)C(=O)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
