3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 29 0 1 0 0 0 0 0999 V2000
-1.4065 -1.2896 -0.3586 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5811 0.6202 -0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0001 0.2530 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1997 0.7420 0.3238 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0598 -1.1951 0.0026 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1123 0.2284 1.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9611 -1.0293 1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1476 -1.9902 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7788 0.3625 -2.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3244 0.9949 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4985 0.0435 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4032 2.2597 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9833 -1.7165 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7943 -0.0074 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6797 0.9615 2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9568 -0.8854 1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5224 -1.9029 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0352 -2.2553 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2424 -2.9330 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1666 -0.0701 -2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7759 1.4104 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5827 -0.1479 -2.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1685 0.4821 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3040 2.0184 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5479 1.0648 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6245 2.6230 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2431 2.5503 0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4780 2.7947 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,5R)-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
4.2 InChl
InChI=1S/C10H16O2/c1-9(2)7-4-5-10(9,3)8(11)12-6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1
4.3 InChlKey
RRAKNOYKYSYKGN-OIBJUYFYSA-N
4.4 Canonical SMILES
C[C@]12CC[C@H](C1(C)C)COC2=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
