3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
0.8561 0.5956 -0.3259 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3511 -1.3911 -0.5257 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4354 -1.4135 -0.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3488 1.3030 0.5191 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9559 -2.8434 0.2338 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6074 3.2653 0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3498 0.6885 -2.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7563 -0.1215 2.5690 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2950 -0.8369 0.1731 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2733 0.6559 -0.1560 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0275 -1.5317 -0.3245 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9493 1.2888 0.2786 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7726 -0.7648 0.0926 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8567 2.7514 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5762 -0.8372 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0443 -0.7621 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3447 -0.3524 -1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5938 0.2127 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2935 -0.1971 1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0681 0.2904 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4272 -1.0002 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4315 0.7940 -1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0631 -1.6521 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8297 1.2434 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6595 -0.8125 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9093 2.8579 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6489 3.3549 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2210 -0.9422 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2130 1.1922 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9254 -2.7582 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0882 2.7170 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4587 -1.1542 1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9732 -0.4131 -2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0418 0.7310 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1813 1.0437 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6344 0.2969 2.5625 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 28 1 0 0 0 0
4 10 1 0 0 0 0
4 29 1 0 0 0 0
5 11 1 0 0 0 0
5 30 1 0 0 0 0
6 14 1 0 0 0 0
6 31 1 0 0 0 0
7 18 1 0 0 0 0
7 35 1 0 0 0 0
8 19 1 0 0 0 0
8 36 1 0 0 0 0
9 10 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 13 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C12H16O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-5(14)1-6(15)3-7/h1-3,8-18H,4H2/t8-,9-,10+,11-,12-/m1/s1
4.3 InChlKey
WXTPOHDTGNYFSB-RMPHRYRLSA-N
4.4 Canonical SMILES
C1=C(C=C(C=C1O)OC2C(C(C(C(O2)CO)O)O)O)O
4.5 lsomeric SMILES
C1=C(C=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)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
