3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
0.0616 0.2401 1.8593 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2720 -0.4038 -1.5284 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1887 0.1010 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1668 0.4610 0.4436 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4908 -1.3907 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3005 0.9680 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2766 -0.4800 -0.0986 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8653 -1.7647 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6736 0.5900 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9666 -0.8951 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4697 1.9644 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6885 -0.1345 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 2.4167 -1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7721 -1.0356 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1582 -0.6367 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1849 0.2858 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4656 -1.6635 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7709 -2.0310 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1584 2.0271 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3240 0.8733 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1072 -1.5219 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0739 -2.8195 -0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8647 -1.6533 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7199 0.8377 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4479 1.1841 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9269 -1.1439 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0635 -1.1144 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2770 2.5878 0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3860 2.2258 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7191 -0.1978 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9471 0.8924 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1669 -0.7083 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5147 2.0033 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2532 2.1748 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 3.5065 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7533 -0.9771 -1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5791 -2.0792 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5449 -0.9556 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2294 -0.7112 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9156 -1.2958 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3951 0.3916 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 32 1 0 0 0 0
2 7 1 0 0 0 0
2 38 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 16 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S)-3-cyclohexylheptane-3,4-diol
4.2 InChl
InChI=1S/C13H26O2/c1-3-8-12(14)13(15,4-2)11-9-6-5-7-10-11/h11-12,14-15H,3-10H2,1-2H3/t12-,13+/m0/s1
4.3 InChlKey
IAHRBSOAUDQABP-QWHCGFSZSA-N
4.4 Canonical SMILES
CCC[C@@H]([C@@](CC)(C1CCCCC1)O)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
