3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
-3.6671 -1.0155 -0.9547 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7695 -0.0521 0.6331 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2441 -1.6205 0.2780 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3530 0.9074 0.6029 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0428 0.2943 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0663 0.3584 -0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5144 0.1604 -0.1606 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3775 0.5013 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4165 0.0448 1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1568 -0.6351 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9341 1.7700 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4928 -0.5028 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2701 1.9022 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0494 0.7658 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 -2.8786 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7632 -0.5632 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9216 1.1903 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3393 1.1985 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1708 -0.5387 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8235 1.0086 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3184 0.9230 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1871 -0.8577 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6686 -1.5939 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3365 2.6628 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6910 2.8965 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3889 -1.7776 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3189 -0.1232 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5632 1.8550 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3424 -3.6555 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2755 -3.0165 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7819 -3.0239 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 26 1 0 0 0 0
2 9 1 0 0 0 0
2 27 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 14 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 13 2 0 0 0 0
11 24 1 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-hydroxy-3-methoxyphenyl)butane-1,2-diol
4.2 InChl
InChI=1S/C11H16O4/c1-15-11-6-8(3-5-10(11)14)2-4-9(13)7-12/h3,5-6,9,12-14H,2,4,7H2,1H3
4.3 InChlKey
QRLKUDTXXCQFMV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CCC(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
