3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 29 0 1 0 0 0 0 0999 V2000
0.5471 -0.3036 -0.5444 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9495 0.3178 1.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 -1.8931 -0.4264 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4566 0.6357 -0.1101 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2663 1.9772 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6101 0.6814 -1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6373 1.5524 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8482 0.2691 -0.3294 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4158 -0.6150 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8333 -0.9532 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6295 -0.9351 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7365 -0.7336 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2083 2.6836 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3571 2.4474 -1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2329 0.8475 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2837 1.5107 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4128 2.2985 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6164 1.3593 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2523 0.4881 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8119 -1.4335 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3009 -0.5180 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5608 -0.2053 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3248 -1.9311 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9583 -1.0821 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9303 -1.7450 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2936 -1.0411 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7332 -0.3190 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4310 -2.5167 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
3 12 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
5 7 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 15 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 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
4. 国际命名与标识
4.1 IUPAC Name
1,10-dioxaspiro[4.5]decan-2-ylmethanol
4.2 InChl
InChI=1S/C9H16O3/c10-7-8-3-5-9(12-8)4-1-2-6-11-9/h8,10H,1-7H2
4.3 InChlKey
IFLBNNFVGHJPRK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCOC2(C1)CCC(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
