3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-4.3932 0.8961 1.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7628 -0.0033 -0.3488 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2081 -2.1240 0.6900 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9886 0.2719 -0.5812 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0749 0.9873 0.3072 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4819 0.3499 0.1463 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0845 -1.2343 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4588 -1.1618 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4447 -1.8575 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3997 0.7973 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1960 0.5516 -2.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1698 2.5081 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4418 0.0617 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0534 -1.9872 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7885 0.6429 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2781 -1.4045 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8104 2.1404 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1783 0.3841 1.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4780 0.1813 -1.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 0.8654 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8819 0.5736 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4579 -1.5779 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2395 -1.3748 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7484 -1.7825 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4335 -2.9276 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4993 1.8666 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2102 0.3126 -2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5055 -0.0434 -2.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0139 1.6035 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5015 2.7420 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8924 2.9586 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2173 3.0132 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1604 -3.0528 0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2667 0.5033 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8366 2.5207 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2011 2.7094 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4940 2.4173 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1092 0.9131 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4090 0.7354 2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3888 -0.6679 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4723 -0.1161 -2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7065 1.1978 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1658 -0.4703 -2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 34 1 0 0 0 0
2 15 1 0 0 0 0
2 19 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 10 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 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 14 2 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 13 2 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 15 1 0 0 0 0
13 16 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,5R,6R)-6-hydroxy-3-(2-methoxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
4.2 InChl
InChI=1S/C16H24O3/c1-10-13(17)7-6-11-8-14(18)12(9-16(10,11)4)15(2,3)19-5/h8-10,13,17H,6-7H2,1-5H3/t10-,13+,16+/m0/s1
4.3 InChlKey
BPKIRHCZBVPYKX-OWRWGESLSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H](CCC2=CC(=O)C(=C[C@]12C)C(C)(C)OC)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
