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
-1.2989 -1.7640 -1.7572 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9095 3.1373 0.1388 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4165 -0.3287 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5196 0.5890 -0.2279 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1848 -1.1230 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1805 -0.2616 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6214 -1.2557 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3542 -2.0479 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1394 -1.0510 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9577 0.3762 -1.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5903 -2.1153 1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2142 -0.1891 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0286 0.6105 0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4309 -0.1620 -0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1751 2.0178 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0596 1.4375 1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4619 0.6651 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2762 1.4650 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4027 0.3817 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0033 0.4550 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5781 -1.3220 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4457 -2.7188 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8254 1.0020 -1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1640 0.6358 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2366 -0.6689 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7496 -2.8372 2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0986 0.6209 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6013 -0.7751 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9155 2.0606 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4093 0.6866 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0788 2.1091 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 15 3 0 0 0 0
3 4 1 0 0 0 0
3 6 2 0 0 0 0
3 7 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 20 1 0 0 0 0
7 11 2 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
14 17 2 0 0 0 0
14 28 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-(3-benzoylphenyl)propanenitrile
4.2 InChl
InChI=1S/C16H13NO/c1-12(11-17)14-8-5-9-15(10-14)16(18)13-6-3-2-4-7-13/h2-10,12H,1H3
4.3 InChlKey
RGYOCHMZSLUCNP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C#N)C1=CC(=CC=C1)C(=O)C2=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
