3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 1 0 0 0 0 0999 V2000
1.3032 -0.9553 0.6154 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0508 1.0369 -0.8169 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4602 1.2113 1.4778 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5910 -1.2409 0.7313 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2547 0.6197 -0.8805 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7583 0.4431 -0.7976 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1605 1.1636 0.1942 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8746 -1.0488 -0.4877 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5004 0.4308 0.3128 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5161 -1.6605 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3366 0.5595 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3032 2.1990 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4449 -1.5551 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0738 0.8554 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4429 -2.6955 0.0007 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0437 -1.6683 -1.3092 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5873 0.5526 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1343 1.6991 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6542 -2.1987 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1939 0.5463 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
M ISO 2 15 2 16 2
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R,5R)-6,6-dideuteriooxane-2,3,4,5-tetrol
4.2 InChl
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m1/s1/i1D2
4.3 InChlKey
SRBFZHDQGSBBOR-FZYYTZONSA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)O)O)O)O
4.5 lsomeric SMILES
[2H]C1([C@H]([C@H]([C@H](C(O1)O)O)O)O)[2H]
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