3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
0.4807 0.8042 1.3005 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3695 0.0838 -0.2588 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0204 -0.1877 -1.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8179 -1.1967 0.0448 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2779 -0.0942 -0.8835 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7461 1.1370 -0.0821 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3627 -1.2399 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2734 1.2987 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4279 -0.6334 1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0456 0.0793 0.2634 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2366 -0.1499 -1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2508 -2.5952 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0436 2.4475 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9962 0.0363 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5004 0.0003 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3425 0.2100 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7559 -0.1306 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6204 -1.5151 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7886 -2.0367 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6284 2.1744 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5199 1.4950 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4875 -0.9718 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1899 -0.9106 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1397 0.1452 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5192 -1.0910 -1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5245 0.6394 -1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4369 -2.9239 -1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7217 -3.3215 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8259 -2.6553 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2069 2.7159 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0306 2.4632 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4475 3.2584 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9014 -0.8594 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7938 0.9339 0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3106 0.0408 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1411 1.1993 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1161 -0.5648 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4021 0.1469 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 35 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 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
11 14 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1R,3R,5S,8R)-3-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]butan-2-one
4.2 InChl
InChI=1S/C13H22O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h10-11,15H,4-8H2,1-3H3/t10-,11-,12+,13+/m1/s1
4.3 InChlKey
BDHDHTHQHMXIDO-NDBYEHHHSA-N
4.4 Canonical SMILES
CC(=O)CC[C@@H]1[C@]2(C[C@H](C[C@@]1(OC2)C)O)C
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
