3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
24 24 0 1 0 0 0 0 0999 V2000
-0.8097 -0.8807 -0.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2902 1.9616 -0.8660 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1204 1.8000 0.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8186 -0.9068 -0.1819 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5401 -2.2038 0.7051 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5327 -0.5165 0.3374 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2312 1.2334 0.3631 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1944 0.7206 0.5857 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2139 0.0574 0.2903 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5470 -0.3323 -0.4650 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4887 -1.4378 -0.4977 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6314 0.5047 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5095 1.9334 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2957 0.2926 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2306 -0.4668 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6244 0.1477 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7093 -2.1217 -1.3250 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7540 0.6812 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9004 1.4103 0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2412 1.3275 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8621 2.4607 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0023 -1.5675 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1976 -3.0891 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4281 -0.2087 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 7 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 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 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
M ISO 1 17 2
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S,5R,6R)-2-deuterio-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
4.2 InChl
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1/i6D
4.3 InChlKey
WQZGKKKJIJFFOK-RUIMULFXSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)O)O)O)O)O
4.5 lsomeric SMILES
[2H]C1([C@@H]([C@H]([C@H]([C@H](O1)CO)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