3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
1.4414 -1.7506 -0.9261 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6058 0.1477 1.0945 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0251 -0.5125 -1.0752 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8570 -0.8854 0.0117 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6260 0.6025 0.4381 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8999 0.3586 0.1328 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3440 1.1905 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5967 -1.7199 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6512 -1.0906 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1291 0.9282 -0.5689 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1916 -1.0253 -1.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7852 1.5162 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -1.4811 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3646 2.3798 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8313 1.6357 1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3634 0.1027 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8763 2.1842 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1127 -1.9797 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7405 -0.6011 1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4609 0.6242 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0558 0.3599 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2175 2.2126 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4131 1.2521 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6904 -2.7394 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4356 -1.8086 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0003 0.8836 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3875 -0.6167 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1051 -0.4999 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2868 -2.0762 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9060 -1.5000 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2958 2.5225 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6479 3.0519 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3640 2.7095 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4132 0.7195 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3705 1.8775 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5417 2.4400 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7255 2.8360 -1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1666 2.1104 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8799 -2.3848 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3352 -2.0224 -0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6540 -0.2181 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6062 -1.6629 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8208 -0.4813 2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 16 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 8 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
10 14 1 0 0 0 0
10 16 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 1 0 0 0 0
12 17 2 0 0 0 0
13 18 2 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
17 37 1 0 0 0 0
17 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
methyl (2R)-2-[(1R,4S,5S)-4-ethenyl-4-methyl-2-oxo-5-prop-1-en-2-ylcyclohexyl]propanoate
4.2 InChl
InChI=1S/C16H24O3/c1-7-16(5)9-14(17)12(8-13(16)10(2)3)11(4)15(18)19-6/h7,11-13H,1-2,8-9H2,3-6H3/t11-,12-,13+,16-/m1/s1
4.3 InChlKey
LIUOTEGBNWAUKT-NFFDBFGFSA-N
4.4 Canonical SMILES
C[C@H]([C@H]1C[C@H]([C@](CC1=O)(C)C=C)C(=C)C)C(=O)OC
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
