3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 0 0 0 0 0 0999 V2000
1.0591 -0.3353 0.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8513 -0.4617 0.4510 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8807 0.7397 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2875 -0.1801 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2144 0.1833 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8516 1.0939 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1034 -1.2950 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2316 1.2530 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4835 -1.1359 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0476 0.1381 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4313 1.2664 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0307 1.4353 0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8706 0.9738 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0738 -0.5669 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2560 1.9847 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6697 -2.2899 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6722 2.2441 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1188 -2.0040 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1223 0.2619 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9963 0.2078 1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 20 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
7 9 2 0 0 0 0
7 16 1 0 0 0 0
8 10 2 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-phenoxyethanol
4.2 InChl
InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2
4.3 InChlKey
QCDWFXQBSFUVSP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)OCCO
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