3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 28 0 1 0 0 0 0 0999 V2000
-4.0808 -0.2621 -0.0110 P 0 0 0 0 0 0 0 0 0 0 0 0
1.1676 -1.1263 -0.4237 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1914 1.3395 -1.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4796 1.9421 0.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6781 0.5080 -0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7846 0.2072 1.5502 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0879 -1.9826 0.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0323 -0.7178 1.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8537 -1.6478 -0.8130 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3021 0.5110 -0.4148 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0713 0.1505 0.2164 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2954 1.0111 -0.1420 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2911 0.7490 -0.1635 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6775 0.4091 0.1451 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4753 -0.1655 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9174 -0.9253 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0938 -0.0370 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2152 1.9557 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3233 1.0385 -1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4684 1.0934 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5160 -0.4028 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3991 -1.0951 -0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0454 -0.9941 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2476 0.5176 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4659 1.6940 1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9513 -0.8989 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7045 -0.0454 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8164 -1.1603 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6070 -2.2683 -0.9111 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
1 9 1 0 0 0 0
1 10 2 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 12 1 0 0 0 0
3 24 1 0 0 0 0
4 13 1 0 0 0 0
4 25 1 0 0 0 0
5 15 1 0 0 0 0
6 14 1 0 0 0 0
6 27 1 0 0 0 0
7 16 2 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
16 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
4.2 InChl
InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1
4.3 InChlKey
VFRROHXSMXFLSN-SLPGGIOYSA-N
4.4 Canonical SMILES
C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O
4.5 lsomeric SMILES
C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=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