3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-3.0235 0.3513 -0.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6836 -1.9569 -0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8490 0.4729 0.7909 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9019 -0.0568 1.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1412 0.2612 -0.3452 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8275 0.7214 0.8099 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1865 -0.0302 0.8270 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2011 -1.2679 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0048 -1.5480 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1228 -1.9900 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3059 0.7332 -1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5228 0.8721 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0714 2.2396 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3413 -1.9665 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6647 0.1807 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6513 -1.2970 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9013 0.9487 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3679 0.2905 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9746 2.3245 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1188 0.7171 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3311 0.4610 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6758 0.2285 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9740 -2.0528 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5516 -1.8828 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6208 -1.7926 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9873 -3.0772 -0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3070 0.3862 -2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3079 1.8262 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3740 0.3595 -2.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5350 1.9572 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5460 2.6111 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1461 2.7991 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7357 2.4861 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3458 -3.0514 -0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4739 2.3574 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0263 2.5741 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5495 3.0642 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8592 1.7482 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8841 0.0461 -2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1935 0.6661 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 23 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 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 2 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,8aR)-7-acetyl-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
4.2 InChl
InChI=1S/C16H20O4/c1-9-15(20-11(3)18)6-5-12-7-14(19)13(10(2)17)8-16(9,12)4/h7-9,15H,5-6H2,1-4H3/t9-,15-,16+/m0/s1
4.3 InChlKey
RQTYWIJTLNUEQV-BNGAFQBXSA-N
4.4 Canonical SMILES
C[C@H]1[C@H](CCC2=CC(=O)C(=C[C@]12C)C(=O)C)OC(=O)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
