3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
0.8597 0.5746 -0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3285 -1.4330 -0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4564 -1.4008 -0.3026 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3735 1.3666 0.5282 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0252 -2.8147 0.5754 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6004 3.2718 0.3279 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2868 0.5870 -2.7530 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2505 0.7712 0.9979 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3347 -0.8007 0.3471 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2807 0.6704 -0.0653 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0577 -1.5364 -0.0590 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9668 1.3130 0.3853 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8104 -0.7603 0.3637 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8387 2.7479 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5505 -0.8841 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3907 -0.4584 -0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9536 -0.7535 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6342 0.0981 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9755 -0.5906 -2.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1968 -0.1969 1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0371 0.2289 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5176 -0.8982 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3928 0.7524 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0469 -1.7195 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8909 1.3290 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7426 -0.7464 1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8405 2.7799 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6453 3.3806 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3150 -1.3453 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2758 1.3116 1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0337 -2.6743 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5377 4.1828 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3237 -1.0969 2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2938 0.4342 -1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3229 -1.4564 -2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8481 -0.7242 -3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5010 -0.1046 2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0359 0.4672 -3.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3648 0.7846 1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 29 1 0 0 0 0
4 10 1 0 0 0 0
4 30 1 0 0 0 0
5 11 1 0 0 0 0
5 31 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 19 1 0 0 0 0
7 38 1 0 0 0 0
8 21 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C13H18O8/c14-4-6-3-7(16)1-2-8(6)20-13-12(19)11(18)10(17)9(5-15)21-13/h1-3,9-19H,4-5H2/t9-,10-,11+,12-,13-/m1/s1
4.3 InChlKey
NPNFZOGKIFFKGT-UJPOAAIJSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1O)CO)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1O)CO)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
