3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
-0.3320 -1.4852 -0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4329 -1.0774 -0.1748 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2849 2.6106 -0.8299 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5507 1.7495 1.1414 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5547 -2.5509 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8899 -2.2962 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5976 -1.6609 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4889 -0.5198 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6782 -0.7762 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2119 0.5302 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2979 -0.5950 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5134 0.6231 -1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1313 0.4724 1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3468 1.6906 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1558 1.6151 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2605 1.6701 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6917 -2.5943 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1349 -3.4998 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5780 -3.1222 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7465 -2.2091 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0463 -2.6080 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4727 -1.7164 -1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5448 -0.7004 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3935 -1.5800 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1839 0.7776 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3247 0.4311 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2863 -1.4789 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8861 0.6951 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7608 0.4141 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3655 2.5807 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8044 2.4463 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6671 3.3492 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 16 1 0 0 0 0
3 32 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 16 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 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-(2-phenylmethoxyethoxy)propanoic acid
4.2 InChl
InChI=1S/C12H16O4/c13-12(14)6-7-15-8-9-16-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,13,14)
4.3 InChlKey
SUIUDJXITUDGOR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COCCOCCC(=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
