3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 21 0 1 0 0 0 0 0999 V2000
0.6192 1.0719 0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4909 -0.8812 -0.1707 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8683 0.4227 0.0501 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1961 -0.5358 0.3039 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7266 0.7976 -0.2932 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2329 -1.6596 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2015 -1.2729 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5433 0.0870 -0.3496 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5857 1.9701 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2417 -0.4621 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7712 0.7644 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3218 -1.8847 -1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5093 -2.5831 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3237 -1.2305 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8998 -2.0373 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5192 0.0421 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6290 1.8489 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5488 2.0761 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2070 2.9085 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4574 -0.9094 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2154 1.0480 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 4 1 0 0 0 0
2 20 1 0 0 0 0
3 8 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,5S,6R)-6-methyloxane-2,5-diol
4.2 InChl
InChI=1S/C6H12O3/c1-4-5(7)2-3-6(8)9-4/h4-8H,2-3H2,1H3/t4-,5+,6-/m1/s1
4.3 InChlKey
ZCYMCBOUZXAAJG-NGJCXOISSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H](CC[C@@H](O1)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