3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 29 0 1 0 0 0 0 0999 V2000
-0.8990 1.2382 0.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5863 0.4559 -0.5156 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4818 -2.1074 0.3919 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3106 -2.3354 -0.3587 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8266 -0.0709 0.4156 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3310 0.2911 0.1382 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7332 -1.0659 -0.2366 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3958 1.4284 -0.2839 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7170 -1.1792 0.2317 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5322 0.0473 -0.1733 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9104 2.7855 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6207 -0.2368 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7737 0.7493 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4625 0.3427 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8139 -1.2393 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3061 1.4667 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7597 -1.3236 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6359 0.0809 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9929 2.8167 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2075 3.5766 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 3.0199 -0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 -1.9713 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2889 -2.2253 -1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5724 0.2028 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5522 -0.1340 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6480 -1.2882 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7341 0.6504 0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4708 1.8004 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9027 0.4241 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
3 7 1 0 0 0 0
3 22 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-2,5-dimethoxy-6-methyloxane-3,4-diol
4.2 InChl
InChI=1S/C8H16O5/c1-4-7(11-2)5(9)6(10)8(12-3)13-4/h4-10H,1-3H3/t4-,5-,6-,7-,8-/m0/s1
4.3 InChlKey
ZCWCYPYIOCQGJV-WXUMCUSRSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC)O)O)OC
4.5 lsomeric SMILES
-
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
