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
-2.0204 1.6903 1.5904 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8323 0.9111 -0.9989 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5685 -1.9853 -1.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7872 -1.5156 0.1933 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6252 0.8404 -1.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6304 0.4231 1.0552 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6897 -0.0549 0.0446 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2252 0.5318 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3657 -1.4127 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6491 -0.5505 0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1949 1.7140 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9435 -0.4507 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4894 1.8137 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3637 0.7314 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2792 -2.6862 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6136 -0.2686 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6652 -0.0917 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6567 -1.3324 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9777 -2.1045 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2703 -1.4421 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4705 2.5674 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8032 2.7397 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9034 1.5836 1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0330 0.8858 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3354 -2.8496 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7378 1.7272 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0312 -2.4988 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4407 -3.1180 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0820 -3.4309 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 23 1 0 0 0 0
2 7 1 0 0 0 0
2 24 1 0 0 0 0
3 9 1 0 0 0 0
3 25 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 14 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
11 13 2 0 0 0 0
11 21 1 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol
4.2 InChl
InChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3/t8-,10+/m0/s1
4.3 InChlKey
LSKFUSLVUZISST-WCBMZHEXSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C(C(CO)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@H]([C@H](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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 玳玳花 |
Citrus Aurantium |
- |
| 杜仲 |
Eucommia bark |
Cortex Eucommiae |
7. 相关靶点
8. 相关疾病
