3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 0 0 0 0 0 0999 V2000
1.7301 -2.3830 0.1087 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6904 2.4064 0.1076 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0795 0.0230 0.3589 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4724 -0.0230 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0056 -0.0109 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3007 -0.0293 0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3295 1.2027 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3096 -1.2131 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0624 -1.2017 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0425 1.2141 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7384 0.0119 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7946 -0.0071 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9643 -3.5779 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9049 3.5882 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7439 0.8483 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7319 -0.8977 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0604 -0.9196 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0412 0.8407 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9234 2.1045 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8887 -2.1246 -0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0743 0.8916 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0957 -0.8829 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3580 -0.0134 1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3736 0.9488 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5356 -3.6664 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2081 -3.6687 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6544 -4.4189 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1470 3.6670 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4750 3.6690 -1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5808 4.4407 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 11 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
8 9 2 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
10 11 2 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-dimethoxy-4-propylphenol
4.2 InChl
InChI=1S/C11H16O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h6-7,12H,4-5H2,1-3H3
4.3 InChlKey
YHEWWEXPVKCVFY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=CC(=C(C(=C1)OC)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
