3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-2.6594 -0.1384 0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8369 1.3151 1.6720 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4979 -0.5520 -0.8522 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0116 0.5514 -1.1748 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0652 -0.5173 -0.7581 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4151 0.1521 -0.4111 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1414 1.6791 -0.1099 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3074 -0.1777 -1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2112 2.3140 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2043 1.2477 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5149 -0.8238 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8628 -0.9952 -0.3323 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5164 -1.4480 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7969 -1.6609 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1055 2.7801 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8358 -0.0866 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6731 -1.9279 -1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2731 -2.6188 1.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9651 -0.0084 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6750 0.9155 1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3662 1.0213 -2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2325 -1.1422 -1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7614 0.6742 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5359 1.2520 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1041 -0.8678 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0508 0.5321 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1042 3.0174 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6221 2.8669 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2753 -1.2961 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4853 -1.8002 -0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2236 -2.0070 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7924 3.2106 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1424 3.5898 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1257 2.4049 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8705 0.5163 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6597 -0.8042 0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0704 0.5617 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8114 -2.6007 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8228 -1.5132 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5429 -2.5536 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8665 -3.4190 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4439 -3.0864 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8959 -2.0977 2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6540 0.5006 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7179 1.0213 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2037 1.9012 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 10 2 0 0 0 0
3 19 2 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 21 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 14 2 0 0 0 0
13 31 1 0 0 0 0
14 18 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
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,4aR,5S,8R,8aS)-3,8-dimethyl-6-oxo-5-propan-2-yl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate
4.2 InChl
InChI=1S/C17H26O3/c1-9(2)17-14-6-11(4)16(20-12(5)18)8-13(14)10(3)7-15(17)19/h6,9-10,13-14,16-17H,7-8H2,1-5H3/t10-,13+,14+,16+,17+/m1/s1
4.3 InChlKey
BJLBGEPDNAWIIP-NKJUWPKISA-N
4.4 Canonical SMILES
CC1CC(=O)C(C2C1CC(C(=C2)C)OC(=O)C)C(C)C
4.5 lsomeric SMILES
C[C@@H]1CC(=O)[C@H]([C@@H]2[C@H]1C[C@@H](C(=C2)C)OC(=O)C)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
