3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 1 0 0 0 0 0999 V2000
2.0154 2.2290 -0.2007 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0812 0.6940 0.9868 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1520 0.0583 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3578 0.3110 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0653 0.4911 2.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1159 0.8703 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2384 -1.3145 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 0.9693 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1490 -0.7051 0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2311 0.2758 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3538 -1.9090 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9545 0.6114 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3429 -1.0630 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3502 -1.1138 -0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7456 -0.4046 -0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0169 1.7859 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0481 -0.5650 2.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9378 0.9607 2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8320 0.9511 2.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4794 -1.9507 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1537 1.7621 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8654 -1.2490 1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0151 0.8829 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4476 -2.9909 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2678 1.1236 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9580 -1.8561 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2188 -1.5768 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6748 -0.6839 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7962 2.6098 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 29 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 16 1 0 0 0 0
3 6 1 0 0 0 0
3 7 2 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 10 2 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
9 13 2 0 0 0 0
9 22 1 0 0 0 0
10 14 1 0 0 0 0
10 23 1 0 0 0 0
11 14 2 0 0 0 0
11 24 1 0 0 0 0
12 15 2 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1-phenylethyl)phenol
4.2 InChl
InChI=1S/C14H14O/c1-11(12-7-3-2-4-8-12)13-9-5-6-10-14(13)15/h2-11,15H,1H3
4.3 InChlKey
WYZIVNCBUWDCOZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1)C2=CC=CC=C2O
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
