3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
27 27 0 1 0 0 0 0 0999 V2000
-1.8066 -0.9212 0.4829 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1692 -2.6060 -0.4238 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3675 1.4297 -1.9109 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5275 -1.2495 0.5431 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6696 1.4323 1.7126 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1799 1.2449 -0.5623 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0029 -0.5183 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3719 -1.2004 -0.5674 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8911 1.0135 -0.6524 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2230 -0.6724 0.5929 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0103 1.5674 0.4673 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3693 0.8557 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1135 -0.3758 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4954 -0.8783 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9037 -1.0525 -1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8678 1.4974 -0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7745 -0.9847 1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1834 2.6366 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9041 1.1746 1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0467 -3.0205 -0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9709 1.1071 -2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0285 -0.9083 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4641 1.9914 1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2808 2.2114 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5015 -0.3741 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1580 0.6242 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7724 -1.0097 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 20 1 0 0 0 0
3 9 1 0 0 0 0
3 21 1 0 0 0 0
4 10 1 0 0 0 0
4 22 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol
4.2 InChl
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5+,6+,7?/m0/s1
4.3 InChlKey
DSCFFEYYQKSRSV-MBXCVVGISA-N
4.4 Canonical SMILES
COC1C(C(C(C(C1O)O)O)O)O
4.5 lsomeric SMILES
COC1[C@@H]([C@H](C([C@@H]([C@H]1O)O)O)O)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