3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 1 0 0 0 0 0999 V2000
-0.6904 1.7377 -1.2641 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2845 -1.8205 -0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8836 -0.1188 0.3335 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0253 -1.1653 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3316 -0.2985 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3530 1.3017 0.0510 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4656 -1.0571 0.1994 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9688 0.3666 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1353 1.4193 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8338 -1.6962 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2258 0.7685 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4386 0.5626 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8334 -0.2790 1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -1.0662 -1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3088 -2.1874 -0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4020 -0.1936 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8159 2.0049 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5353 -1.5152 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5338 2.4286 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6399 -1.9434 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9156 -1.7686 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3817 -2.4670 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1304 0.7795 1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2782 0.5769 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0012 1.7707 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6972 1.6166 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0209 0.1946 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7490 0.0176 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2677 1.1379 -1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9656 -2.7390 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 29 1 0 0 0 0
2 7 1 0 0 0 0
2 30 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 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
12 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-5-propan-2-ylcyclohex-2-ene-1,4-diol
4.2 InChl
InChI=1S/C10H18O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4,6,8-12H,5H2,1-3H3
4.3 InChlKey
CDEBGVXOFDWUAF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(C(CC1O)C(C)C)O
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
