3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-1.4820 -0.5839 -1.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0269 2.6804 0.5592 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8493 -1.2305 1.3797 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1448 -0.7291 0.1611 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8381 0.4032 -0.3109 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3777 0.1616 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5794 -0.4221 -0.4758 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3876 -2.1032 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7420 -1.2608 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8570 -2.3558 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2703 -0.7917 1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3117 1.7604 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0135 1.0274 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1829 1.1523 -0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8893 0.3355 1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6538 -1.4253 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1496 2.0040 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4704 1.3778 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7268 0.4616 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2822 -2.1797 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2019 -2.9251 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7904 -1.4874 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6602 -1.2982 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0036 -2.4481 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1546 -3.3195 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6987 -0.7671 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8374 0.0445 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7171 -1.7327 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8482 1.1193 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0934 2.1853 -0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2514 0.9050 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9829 0.4272 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4944 1.2307 1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6680 -0.5198 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 -2.4620 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6038 -1.2893 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4799 3.0229 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6110 -1.5216 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0794 0.9350 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8357 1.0232 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6401 2.4600 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5265 -1.8660 1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 38 1 0 0 0 0
2 12 2 0 0 0 0
3 16 1 0 0 0 0
3 42 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aS,8aS)-4-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one
4.2 InChl
InChI=1S/C15H24O3/c1-10-8-11(17)12-13(2,3)6-5-7-14(12,4)15(10,18)9-16/h8,12,16,18H,5-7,9H2,1-4H3/t12-,14-,15+/m0/s1
4.3 InChlKey
CKASNEFFHUIZEG-AEGPPILISA-N
4.4 Canonical SMILES
CC1=CC(=O)C2C(CCCC2(C1(CO)O)C)(C)C
4.5 lsomeric SMILES
CC1=CC(=O)[C@@H]2[C@@]([C@]1(CO)O)(CCCC2(C)C)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
