3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
-1.5741 -0.8137 1.5070 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9209 0.7705 -1.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9472 -0.6258 0.5260 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7966 0.1557 -0.8573 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2686 0.0550 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3400 1.1798 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6227 -0.7608 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7023 -0.0963 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0682 0.6818 1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7893 -1.2423 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6038 0.6391 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5907 -0.4542 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7626 1.8582 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6061 -1.3469 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7579 1.6508 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2691 1.9605 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5811 -0.1614 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2088 -1.6602 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6877 1.5188 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0090 0.0189 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7408 -2.0116 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1808 -1.7330 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4621 1.3132 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0508 1.2524 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9620 -0.2776 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8291 -1.0922 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2358 -1.0784 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1920 2.6507 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6282 1.5721 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1452 2.2854 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1757 -2.3459 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6281 -0.8229 -1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6445 -1.4887 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4151 -0.5607 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 25 1 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 12 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 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 10 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-hydroxyethyl)-4,4-dimethoxycyclohexan-1-ol
4.2 InChl
InChI=1S/C10H20O4/c1-13-10(14-2)5-3-9(12,4-6-10)7-8-11/h11-12H,3-8H2,1-2H3
4.3 InChlKey
DOKCJLOUSAOWIY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1(CCC(CC1)(CCO)O)OC
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
