3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
0.7130 0.4783 -0.6400 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3510 1.9530 2.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9468 3.1201 -1.1117 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2257 0.4517 0.4486 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3764 -0.4506 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5923 1.9188 0.7975 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9820 -1.1670 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8474 -0.5777 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9656 0.0152 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0583 -2.0107 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9239 -1.4213 -1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5293 -2.1379 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1423 -1.2985 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0661 0.8569 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3519 2.5895 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4239 -1.7719 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3477 0.3833 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5265 -0.9312 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2690 0.0539 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3342 2.4788 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6272 -1.0777 2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3952 -0.0283 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5300 -2.5684 1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2914 -1.5199 -2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3676 -2.7945 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2959 -1.9704 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9321 1.8818 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4775 2.8861 2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5636 -2.7962 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2064 1.0379 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5245 -1.3000 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 9 1 0 0 0 0
2 6 1 0 0 0 0
2 28 1 0 0 0 0
3 15 3 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 15 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
8 11 2 0 0 0 0
8 22 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 12 2 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
14 17 2 0 0 0 0
14 27 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-3-phenoxy-3-phenylpropanenitrile
4.2 InChl
InChI=1S/C15H13NO2/c16-11-14(17)15(12-7-3-1-4-8-12)18-13-9-5-2-6-10-13/h1-10,14-15,17H
4.3 InChlKey
GWDLFXIMGLKMLT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C(C#N)O)OC2=CC=CC=C2
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
