3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
2.3340 0.6364 1.2286 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8201 0.2854 -1.3671 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1672 0.3899 -0.9517 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5052 0.1021 0.1766 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2308 -0.9941 -1.7686 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3875 2.7219 0.0199 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7027 1.6091 0.3972 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1370 0.3098 -0.2912 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3732 0.0581 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2027 1.5407 0.5463 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9419 1.1091 -1.0068 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5417 0.2770 -0.8648 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6258 -0.5360 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 0.6267 0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3325 -1.4632 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8060 -0.8993 -1.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0619 -1.7359 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7682 0.4718 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8989 -0.0626 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5060 -2.1527 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8437 -1.5775 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6477 -1.3097 1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3516 0.8991 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7840 -0.3060 1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1466 2.5915 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0409 -0.5891 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1287 1.4218 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0139 1.9138 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7828 1.2004 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8249 0.5258 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7678 1.7020 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3953 -1.8597 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3317 -1.7173 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4369 -0.7557 -2.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4033 -1.8365 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2060 -2.3985 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7996 -2.3305 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5590 0.0381 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4109 1.3621 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8413 0.3211 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8929 0.1812 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4116 -2.0397 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4766 -3.2277 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6583 -2.0446 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0040 -1.8261 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8608 -0.8658 2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0156 -2.1918 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2107 1.5592 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6073 1.4802 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6326 -0.7997 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1341 0.0302 2.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1044 2.8223 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 10 1 0 0 0 0
6 52 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 20 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 22 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 23 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,5S,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol
4.2 InChl
InChI=1S/C18H28O6/c19-13-14(12-11-20-17(22-12)7-3-1-4-8-17)21-16-15(13)23-18(24-16)9-5-2-6-10-18/h12-16,19H,1-11H2/t12-,13+,14-,15-,16-/m1/s1
4.3 InChlKey
XEYVZLZWQFLSDZ-YIDVYQOGSA-N
4.4 Canonical SMILES
C1CCC2(CC1)OCC(O2)C3C(C4C(O3)OC5(O4)CCCCC5)O
4.5 lsomeric SMILES
C1CCC2(CC1)OC[C@@H](O2)[C@@H]3[C@@H]([C@@H]4[C@H](O3)OC5(O4)CCCCC5)O
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
