3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
0.0084 -0.2913 -1.1365 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4365 2.0316 -0.6001 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6901 -0.6152 0.8933 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8876 0.9712 -0.5770 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9627 0.3926 1.0115 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3091 -0.1702 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9927 -0.9038 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4295 -0.7676 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2969 -0.3571 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0059 0.8094 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8825 -1.6027 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7293 -0.0143 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3167 0.7292 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9103 -0.5170 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1932 -1.6829 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2765 -0.6009 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7359 2.6017 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9872 -0.0128 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1763 0.8926 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5780 -0.1968 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0939 -1.9533 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7193 -0.8669 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1528 -0.7333 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5960 -1.8103 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3385 -2.5183 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8628 1.6470 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6427 -2.6610 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6909 -1.6138 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4285 2.8137 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0595 1.9338 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2849 3.5418 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6557 -0.5846 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9418 1.0183 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3766 -0.0460 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 12 2 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
11 15 2 0 0 0 0
11 25 1 0 0 0 0
13 14 2 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-(4-formyl-2-methoxyphenoxy)butanoate
4.2 InChl
InChI=1S/C13H16O5/c1-16-12-8-10(9-14)5-6-11(12)18-7-3-4-13(15)17-2/h5-6,8-9H,3-4,7H2,1-2H3
4.3 InChlKey
FJAKFRLDCQWYFJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=O)OCCCC(=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
