3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 29 0 1 0 0 0 0 0999 V2000
3.3804 0.8818 0.1375 P 0 0 0 0 0 0 0 0 0 0 0 0
0.3496 -1.6093 1.5876 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0839 -0.3258 1.8206 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0931 -2.7046 -0.9406 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2759 -0.2990 0.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1951 -1.1189 -0.6925 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5169 2.3856 -0.2263 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4545 1.2054 -0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 2.2351 0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0614 0.7793 -1.3255 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3405 0.8193 1.2893 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4891 -1.4945 0.4425 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3508 -0.2212 0.5965 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3574 -1.4848 -0.8501 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3615 0.0218 -0.5405 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3310 -0.3080 -0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2376 1.2380 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1312 -2.3834 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7079 0.6574 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3076 -1.4705 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8423 0.1766 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7916 0.6429 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8852 -0.4054 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8166 -2.4596 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4394 -0.4688 2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8041 -2.6735 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7283 -0.9876 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0885 3.1657 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9536 3.1021 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8398 1.3411 -1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 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 24 1 0 0 0 0
3 13 1 0 0 0 0
3 25 1 0 0 0 0
4 14 1 0 0 0 0
4 26 1 0 0 0 0
5 16 1 0 0 0 0
6 15 1 0 0 0 0
6 27 1 0 0 0 0
7 17 1 0 0 0 0
7 28 1 0 0 0 0
8 17 2 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
12 13 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 17 1 0 0 0 0
15 21 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid
4.2 InChl
InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
4.3 InChlKey
BIRSGZKFKXLSJQ-SQOUGZDYSA-N
4.4 Canonical SMILES
C(C(C(C(C(C(=O)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)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