3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 28 0 1 0 0 0 0 0999 V2000
2.4145 1.3298 -0.5957 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8928 0.0464 -0.8205 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8142 1.4844 -0.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7159 -1.0814 -0.6901 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6181 -0.2597 1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5731 -0.0187 -0.1501 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1943 -0.4758 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0256 -0.2163 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6680 0.6125 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2577 -1.7634 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9825 0.4131 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5723 -1.9626 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4346 -0.8745 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2733 2.7661 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6473 0.5790 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 -1.1468 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3487 -0.6681 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2939 0.4778 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1972 -1.2427 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2605 1.5893 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4052 -2.6189 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9112 -2.9710 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6435 1.9202 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8021 -0.0913 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8496 -2.0327 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0712 3.4995 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4559 3.0371 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9833 2.8342 1.2524 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 8 1 0 0 0 0
2 24 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 13 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
10 12 2 0 0 0 0
10 21 1 0 0 0 0
11 13 2 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol
4.2 InChl
InChI=1S/C10H14O4/c1-14-10-5-7(2-3-9(10)13)4-8(12)6-11/h2-3,5,8,11-13H,4,6H2,1H3/t8-/m1/s1
4.3 InChlKey
QGFJORGLNPWXMK-MRVPVSSYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C[C@H](CO)O)O
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
