3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-2.5572 0.9242 -0.8454 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6484 -0.0701 0.9792 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4508 0.3712 -0.4238 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1286 -1.3215 1.1107 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4254 -0.0300 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3406 -1.0674 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2889 0.3972 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1556 -1.4131 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0758 0.3258 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7914 -1.4898 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6866 -1.1015 -0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7491 1.6477 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5946 0.6358 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8233 -0.7312 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5618 0.8535 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1430 2.0691 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3747 -1.7828 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2879 -0.2356 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4581 1.4231 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9342 -1.6622 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2191 -2.1760 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8416 0.5891 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1281 1.0831 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7937 -0.8500 -1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6218 -2.5154 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6707 -0.4258 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8967 -2.1032 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2124 2.0290 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4824 2.4882 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3719 1.0845 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0527 -0.0766 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2229 1.1254 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3233 0.0690 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9963 2.4648 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4696 1.8171 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3874 2.8557 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 5 1 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 14 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
15 16 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
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate
4.2 InChl
InChI=1S/C12H20O4/c1-2-14-11(13)9-10-3-5-12(6-4-10)15-7-8-16-12/h10H,2-9H2,1H3
4.3 InChlKey
MFGQIZPUMIISPR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CC1CCC2(CC1)OCCO2
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
