3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 1 0 0 0 0 0999 V2000
-1.9800 -1.2311 0.6707 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7676 -0.8001 0.1195 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6159 0.2239 0.2888 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0763 -0.7168 -0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2131 1.5019 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5552 -0.4509 -0.4427 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6468 1.0369 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0878 0.4362 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5161 -0.1946 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1823 -0.4522 -1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1996 -1.7611 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1348 2.1250 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1506 2.1071 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1745 -0.7224 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2880 1.2192 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0531 1.6057 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2355 0.8026 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5275 1.1568 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9176 -1.0267 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7051 -0.6354 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 20 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3S)-3-(hydroxymethyl)cyclopentan-1-ol
4.2 InChl
InChI=1S/C6H12O2/c7-4-5-1-2-6(8)3-5/h5-8H,1-4H2/t5-,6-/m0/s1
4.3 InChlKey
ZBAXTIFHKIGLEJ-WDSKDSINSA-N
4.4 Canonical SMILES
C1CC(CC1CO)O
4.5 lsomeric SMILES
C1C[C@@H](C[C@H]1CO)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