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
2.8742 -0.9083 1.2576 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1925 -1.9190 0.4004 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9000 -0.3722 -0.6157 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4690 0.5497 0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0617 0.1971 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9071 0.3344 0.5529 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5813 0.2879 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3605 0.6543 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1266 -0.8681 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0406 1.5256 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4937 -0.7842 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1344 0.4546 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4078 1.6095 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7734 -2.6141 -0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0469 1.8528 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2682 -0.7562 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3224 0.9864 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5075 1.1127 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4437 1.6065 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9741 0.7062 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3699 -1.8345 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5183 2.4300 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8382 2.6043 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4049 -0.8004 2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8067 -1.2121 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9961 -2.9522 -1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4915 -1.9753 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3017 -3.4895 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1123 1.7412 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9799 2.2876 -0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6254 2.5095 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 24 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 8 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 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
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
10 13 2 0 0 0 0
10 22 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 23 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
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
3-(3,4-dimethoxyphenyl)propane-1,2-diol
4.2 InChl
InChI=1S/C11H16O4/c1-14-10-4-3-8(5-9(13)7-12)6-11(10)15-2/h3-4,6,9,12-13H,5,7H2,1-2H3
4.3 InChlKey
NZKYZDCTLPYISK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CC(CO)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
