3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
4.3199 0.2096 -0.1045 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.9364 1.0384 -0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8043 -2.5145 0.3347 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3643 -1.2774 -0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4498 1.1038 -1.3069 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 -2.1851 -0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1927 2.9969 0.2937 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9073 -0.4784 -0.4816 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3951 0.0784 1.5056 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0227 1.7822 -0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5079 -0.3271 -0.8482 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7565 -0.3408 0.3238 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9566 -1.1788 -0.1388 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2609 -0.5922 0.4074 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3525 0.9037 0.1067 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5394 -0.8085 -0.3310 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0916 1.6103 0.6035 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7351 -0.0205 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6488 -0.4346 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0008 -1.2300 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3230 -0.7536 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2576 1.3385 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4817 -0.7165 -1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9935 1.5278 1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6120 1.0496 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8616 -0.1834 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7666 -2.4873 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2569 -2.2238 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5879 0.8972 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5758 -2.4594 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6486 3.0838 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2066 0.3773 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7629 2.4213 -0.2602 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
1 10 1 0 0 0 0
1 11 2 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 27 1 0 0 0 0
4 14 1 0 0 0 0
4 28 1 0 0 0 0
5 15 1 0 0 0 0
5 29 1 0 0 0 0
6 16 1 0 0 0 0
6 30 1 0 0 0 0
7 17 1 0 0 0 0
7 31 1 0 0 0 0
8 18 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
17 24 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R)-2-hydroxy-2-[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethyl] dihydrogen phosphate
4.2 InChl
InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7?/m1/s1
4.3 InChlKey
SDADNVAZGVDAIM-NNPWBXLPSA-N
4.4 Canonical SMILES
C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O)OP(=O)(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
