3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
0.4625 4.4617 0.9931 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.1208 -2.4069 -1.4224 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8888 -2.1103 1.9676 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5127 -0.5587 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4171 -0.9007 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2067 0.0881 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1758 -0.0775 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0457 -0.6821 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1461 1.4629 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2366 1.2972 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0756 2.0674 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7457 0.4022 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4650 -1.2605 1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2913 -2.0065 -1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7273 -0.1182 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1407 3.5374 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8701 -1.6050 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6971 -1.5905 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0930 -1.7533 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0254 2.0967 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1666 1.8054 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9146 0.9013 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6242 1.1684 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6666 -0.1484 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7224 -2.0663 1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2112 -0.5437 2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4314 -1.7134 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4818 -2.7132 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0900 -1.5633 -2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2119 -2.5980 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9511 0.6477 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6620 0.3654 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5944 -0.7908 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7939 3.9311 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9548 3.8093 -1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 17 3 0 0 0 0
3 18 3 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 19 1 0 0 0 0
9 11 2 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
11 16 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-(bromomethyl)-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile
4.2 InChl
InChI=1S/C15H17BrN2/c1-14(2,9-17)12-5-11(8-16)6-13(7-12)15(3,4)10-18/h5-7H,8H2,1-4H3
4.3 InChlKey
IHXHGCDOJLOZML-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C#N)C1=CC(=CC(=C1)CBr)C(C)(C)C#N
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
