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
2.2825 2.3348 -0.8654 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7082 -1.4257 -0.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6948 -0.2742 -0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0388 0.3675 -0.1984 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0496 -1.1379 0.2559 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4117 1.0902 -0.1518 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1309 -1.8804 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4682 0.2508 -0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1335 1.1563 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5079 -1.2148 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3292 -1.7361 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2877 -1.3674 1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4222 0.4391 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9030 1.4969 1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4277 -0.9684 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6628 0.8981 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4846 -0.2926 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2175 2.2639 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7930 0.3512 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8325 -1.9230 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2161 -2.9225 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4635 0.6976 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2637 0.2982 -1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1758 2.1676 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0089 1.2578 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9108 -1.2994 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2063 -1.7555 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4151 -2.8087 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3140 -1.1702 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0953 -2.4144 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6287 -0.7539 2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1787 0.6531 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1555 2.0981 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7919 2.1357 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1653 2.7365 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6776 2.5721 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4452 2.9965 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9809 2.3002 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 35 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 15 2 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 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
(4aR,5R,8aR)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C15H20O3/c1-9-10-7-12-14(2,5-4-6-15(12,3)17)8-11(10)18-13(9)16/h8,12,17H,4-7H2,1-3H3/t12-,14-,15-/m1/s1
4.3 InChlKey
SILRZHXBWKFKMJ-BPLDGKMQSA-N
4.4 Canonical SMILES
CC1=C2CC3C(CCCC3(C)O)(C=C2OC1=O)C
4.5 lsomeric SMILES
CC1=C2C[C@@H]3[C@](CCC[C@@]3(C)O)(C=C2OC1=O)C
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
