3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-1.6865 0.5748 -0.3585 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8951 -1.4993 -1.1941 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6894 -0.1104 2.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9943 2.9746 0.2101 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5081 -0.8259 -0.0753 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9029 -1.3802 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5333 -1.0464 1.0741 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7211 -0.5658 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0463 0.7968 -0.7706 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7669 -0.9186 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5281 -1.3035 -1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6950 1.7431 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9258 -0.4615 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1092 -0.2810 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2702 0.1780 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5070 0.3650 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5649 1.7603 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2477 -1.1762 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9825 -2.4541 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6137 -2.0646 1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6168 -0.9907 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7880 -0.5415 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0230 1.2655 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8121 -0.5139 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0196 -2.2432 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6379 1.3452 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7422 1.9294 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5949 -0.1977 2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9927 -0.1833 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4272 3.5610 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0618 -0.5409 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3464 0.4533 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3882 0.1905 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5437 -0.3797 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7146 1.9423 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5581 2.5290 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4826 1.8807 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 5 1 0 0 0 0
2 11 1 0 0 0 0
3 7 1 0 0 0 0
3 28 1 0 0 0 0
4 12 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,5R,8E,9R)-2-(hydroxymethyl)-8-[(E)-pent-2-enylidene]-1,6-dioxaspiro[4.4]nonan-9-ol
4.2 InChl
InChI=1S/C13H20O4/c1-2-3-4-5-10-9-16-13(12(10)15)7-6-11(8-14)17-13/h3-5,11-12,14-15H,2,6-9H2,1H3/b4-3+,10-5+/t11-,12+,13+/m0/s1
4.3 InChlKey
XARYPOJIZIDWQJ-SRQWJFOSSA-N
4.4 Canonical SMILES
CC/C=C/C=C/1\CO[C@]2([C@@H]1O)CC[C@H](O2)CO
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
