3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
19 19 0 1 0 0 0 0 0999 V2000
-1.3342 -0.9585 0.7245 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8620 1.6059 0.1503 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1106 -1.2096 -0.5162 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0748 0.3377 -1.1219 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7729 0.7652 -0.2210 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0388 -0.6646 0.2452 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4994 1.3058 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6712 0.3453 0.2442 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2047 -1.5272 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6975 0.7967 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3482 -0.6518 1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3131 1.4552 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7341 2.2907 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5181 0.7066 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4309 -1.6909 -0.9935 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0310 -2.5211 0.4947 H 1 0 0 0 0 0 0 0 0 0 0 0
1.6598 2.5038 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2598 -2.1181 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0162 0.0958 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 5 1 0 0 0 0
2 17 1 0 0 0 0
3 6 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 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 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
6,6-dideuteriooxane-2,4,5-triol
4.2 InChl
InChI=1S/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/i2D2
4.3 InChlKey
ZVQAVWAHRUNNPG-CBTSVUPCSA-N
4.4 Canonical SMILES
C1C(C(COC1O)O)O
4.5 lsomeric SMILES
[2H]C1(C(C(CC(O1)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