3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
-1.8148 -1.4792 0.7708 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2004 0.3923 -2.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5249 -2.1712 -0.9398 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3882 0.1783 -0.3467 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6928 0.9169 1.4367 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2294 0.8201 1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4783 1.0544 -0.9885 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3976 1.4429 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9214 0.2099 -1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1662 -0.4933 1.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8849 -1.2622 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0183 -0.4826 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1607 0.0537 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4524 1.5179 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2249 -0.6978 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8534 1.5815 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3508 0.2197 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2209 1.8184 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0436 1.9629 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4639 2.5365 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4176 1.0587 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8007 -0.2871 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1796 1.2477 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2547 -0.5205 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7278 -0.8311 2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8994 0.9966 -2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8808 -1.5499 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5241 1.7175 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1884 1.8691 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9234 2.1155 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9524 -1.7489 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3778 -0.2570 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1718 -0.6687 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 26 1 0 0 0 0
3 11 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 12 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
12 13 2 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,5S,7S)-7-hydroxy-1-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-2-one
4.2 InChl
InChI=1S/C12H18O3/c1-8(2)3-4-12-6-9(5-10(12)13)7-15-11(12)14/h3,9-10,13H,4-7H2,1-2H3/t9-,10+,12-/m1/s1
4.3 InChlKey
SUNCJWCQYMBYLA-JFGNBEQYSA-N
4.4 Canonical SMILES
CC(=CCC12CC(CC1O)COC2=O)C
4.5 lsomeric SMILES
CC(=CC[C@@]12C[C@@H](C[C@@H]1O)COC2=O)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
