3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-0.0959 1.1543 0.9468 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9646 0.0383 -0.9564 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2697 0.9547 1.1853 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 -1.5964 0.1658 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9360 0.5151 -1.2688 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0351 2.5295 0.3302 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2013 -3.3236 -0.6692 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0966 -0.6413 -0.0498 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3187 -0.6534 -0.5706 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0214 0.2729 1.1492 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7718 0.7724 -0.2667 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8141 0.8491 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2676 0.9576 -0.0873 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9056 2.2391 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1884 0.1961 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6282 2.4211 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7159 -2.9056 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6068 -3.7800 0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5579 -1.5965 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4003 -0.8634 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8572 -0.2616 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4016 1.4355 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6506 0.3653 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5330 2.9017 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3025 2.1983 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9127 2.6993 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1119 -0.8002 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6362 0.0691 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8658 0.7828 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1327 2.8218 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3629 3.0341 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6015 1.0388 -2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2319 3.4713 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6424 -3.6749 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5117 -3.5101 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3055 -4.8244 0.7321 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 8 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 9 1 0 0 0 0
4 17 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 16 1 0 0 0 0
6 33 1 0 0 0 0
7 17 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
4.2 InChl
InChI=1S/C11H18O7/c1-5(13)15-8-7(6(14)4-12)16-10-9(8)17-11(2,3)18-10/h6-10,12,14H,4H2,1-3H3/t6-,7-,8+,9-,10-/m1/s1
4.3 InChlKey
MWHWTXULRQTAPZ-HOTMZDKISA-N
4.4 Canonical SMILES
CC(=O)OC1C2C(OC1C(CO)O)OC(O2)(C)C
4.5 lsomeric SMILES
CC(=O)O[C@@H]1[C@@H]2[C@H](O[C@@H]1[C@@H](CO)O)OC(O2)(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
