3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
0.6844 0.2661 1.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5661 -0.2332 -1.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0613 0.4412 1.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4005 -0.2971 -0.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5159 0.9650 0.9159 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0057 -2.4902 0.1382 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1078 -0.0670 0.0299 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9610 -1.1598 -0.2199 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4996 -1.3450 -0.5432 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9382 -0.4319 1.1025 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5680 -0.1621 0.4329 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4028 0.5985 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1038 1.0844 1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6665 0.2545 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 2.0507 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8566 0.1811 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1360 1.2208 -1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6668 -0.8760 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0282 0.7459 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5525 -2.0802 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3016 -1.4505 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0047 -1.1020 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7548 -1.0148 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8599 1.1523 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7751 2.0004 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8907 -2.6651 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4243 2.2080 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1424 2.3397 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7978 2.7274 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5287 0.7886 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0000 -0.8631 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1586 0.2596 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2485 0.7148 -2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0859 1.6919 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4046 2.0248 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7922 -1.4664 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3186 -1.5605 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6417 -0.4920 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 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 11 1 0 0 0 0
4 14 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 17 1 0 0 0 0
14 18 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
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
4.2 InChl
InChI=1S/C12H20O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6-10,13H,5H2,1-4H3/t6-,7+,8-,9-,10-/m1/s1
4.3 InChlKey
KEJGAYKWRDILTF-JDDHQFAOSA-N
4.4 Canonical SMILES
CC1(OCC(O1)C2C(C3C(O2)OC(O3)(C)C)O)C
4.5 lsomeric SMILES
CC1(OC[C@@H](O1)[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(O3)(C)C)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
