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
0.3062 -1.1977 -0.3126 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1495 0.8152 -0.6048 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5055 -1.0832 0.6125 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5066 -0.8726 -0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7127 1.1232 0.2413 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8686 1.5521 0.6718 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3588 0.0080 -0.7430 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9241 0.3341 -1.1325 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7003 1.1011 -0.6655 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7078 -1.0516 -0.5701 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5991 0.2225 0.1045 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5711 -0.1567 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4288 1.4122 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8016 -0.3111 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9385 0.5441 1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7758 -0.9106 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7584 -0.7431 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2813 -0.7859 1.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6441 -0.1704 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9620 0.3126 -2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4825 1.9677 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0405 -1.8444 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3504 0.2632 1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0560 2.3640 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5387 1.4841 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1145 2.1251 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0733 1.0715 2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2684 -0.1738 2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7254 1.2891 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5254 -1.3987 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6095 -0.2297 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1091 -1.6941 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3981 -0.4002 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8401 -1.8338 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7547 -0.3131 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5872 -0.4640 2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2624 -0.3658 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3354 -1.8786 1.6343 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,5R,6R,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-HOTMZDKISA-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
