3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
-0.7100 -0.8073 -0.8955 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5893 2.0069 0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6981 -0.5866 1.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5981 0.6537 0.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8723 2.8448 -0.5182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8343 -3.4330 -0.1589 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4397 1.1928 0.2646 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8565 -0.2744 0.1442 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3616 1.5310 -0.7631 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6321 -1.1995 0.1277 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2126 0.5221 -0.7295 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0142 -2.6510 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9244 0.3460 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2985 -0.9336 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8880 1.3149 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6504 -1.2476 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2401 1.0010 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6212 -0.2803 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0971 1.4276 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4450 -0.4157 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8173 1.5344 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1140 -1.1695 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4135 0.7372 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4967 -2.7596 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6849 -3.0438 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2070 1.8732 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5267 -0.0904 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4209 2.8373 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2684 -3.1007 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5641 -1.7086 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5954 2.3141 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9475 -2.2466 -0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9959 1.7542 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6740 -0.5251 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 26 1 0 0 0 0
3 8 1 0 0 0 0
3 27 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 9 1 0 0 0 0
5 28 1 0 0 0 0
6 12 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12+/m1/s1
4.3 InChlKey
NEZJDVYDSZTRFS-ZIQFBCGOSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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
