3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-1.8100 1.3283 0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6505 -1.7264 0.1978 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1211 1.4191 0.2618 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4154 -0.7650 -0.1370 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5479 0.4787 0.2918 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8958 0.3105 -0.2051 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7151 -2.0951 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4910 -0.9543 0.3882 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7967 -0.6511 0.5821 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7655 -2.1869 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2748 1.7633 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5099 0.6808 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6249 -0.8253 -1.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6263 1.8951 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9144 -0.6779 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0781 0.7967 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8196 2.7098 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9051 -1.5000 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4895 0.4951 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9195 0.3044 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7714 -2.1930 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2440 -2.9621 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4059 -0.9318 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6503 -0.7305 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8596 -2.2805 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2060 -3.0928 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8638 0.7066 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4207 0.7373 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1288 0.0639 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2356 -1.6910 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6810 -0.9175 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1488 2.8026 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4775 1.9921 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2968 -2.5424 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1377 2.6297 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4071 3.5970 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7396 -2.5689 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9028 -1.1303 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 34 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,5aS,6S,9aR,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
4.2 InChl
InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12+,13-,15-/m1/s1
4.3 InChlKey
FKBUODICGDOIGB-NLRWUALESA-N
4.4 Canonical SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C(=C)CC[C@@H]2O)OC(=O)C3=C
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
