3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
-1.9695 0.0407 2.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1238 0.2397 0.5452 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7763 -0.0167 -2.2064 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8125 -2.6222 -0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7528 2.0733 -0.2589 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5949 -0.5434 -0.5966 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7477 0.5530 0.9432 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8269 -0.0052 -0.0031 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3206 0.2599 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7600 0.5842 -1.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5743 1.3092 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0995 -1.0592 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4144 -1.3292 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8892 1.0393 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3092 -0.2799 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8355 -3.6346 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2427 3.3910 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8996 1.6363 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7498 -1.0974 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9502 1.6622 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7939 0.3939 -1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1930 2.3140 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6326 -1.8367 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1911 0.2495 2.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7776 -0.1178 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7156 0.3807 -3.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7029 -1.5080 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3230 -4.5990 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0035 -3.5651 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4981 -3.6375 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0636 4.0869 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9367 3.5563 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4453 3.6254 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 24 1 0 0 0 0
2 8 1 0 0 0 0
2 25 1 0 0 0 0
3 10 1 0 0 0 0
3 26 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 15 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 14 1 0 0 0 0
11 22 1 0 0 0 0
12 13 2 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2,3-triol
4.2 InChl
InChI=1S/C11H16O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,7,10,12-15H,5H2,1-2H3/t7-,10-/m0/s1
4.3 InChlKey
GIZSHQYTTBQKOQ-XVKPBYJWSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C(C(CO)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)[C@@H]([C@H](CO)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
