3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-4.1972 0.7530 0.9675 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7487 -1.9607 0.4797 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6480 0.3348 -0.4735 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8462 0.9797 0.3258 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6825 0.9495 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6425 -1.1840 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1870 0.2415 0.0990 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9645 -1.8934 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0542 -1.2489 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9292 0.1648 -0.3572 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7622 0.6159 -1.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0185 2.4863 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4528 -1.8992 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7957 -1.2742 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1674 0.7817 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2087 1.2166 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3353 0.9367 1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6187 0.8918 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6208 0.9988 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7844 1.9858 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5406 0.3885 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2490 -1.8680 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8892 -2.9532 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0132 -1.7484 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8465 -1.4004 1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0068 0.1327 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6043 1.6761 -2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0176 0.0520 -2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7441 0.3392 -2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0957 3.0412 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3361 2.6815 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7812 2.9098 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4089 -2.9720 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8816 0.6620 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5546 0.3611 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7951 1.9664 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0828 1.6586 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2383 1.3867 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5914 0.6132 2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 34 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 13 2 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 15 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 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
4.2 InChl
InChI=1S/C15H22O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7,10,12-13,16H,1,5-6,8H2,2-4H3/t10-,12-,13+,15+/m0/s1
4.3 InChlKey
AJFPOVBARCSOLH-MUYACECFSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H](CCC2=CC(=O)[C@@H](C[C@]12C)C(=C)C)O
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
