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
-2.0883 -3.1996 -1.8620 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.1118 -3.6337 1.3574 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.6374 1.6080 -1.7079 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3264 2.0922 -1.6942 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8585 -0.0324 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7786 1.8235 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 -0.2381 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8591 0.6589 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5220 0.8514 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8607 -1.5200 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3804 -0.6228 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5204 -1.7123 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7245 -1.3248 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2993 0.5990 1.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7119 1.6421 1.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0840 3.2109 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0781 -3.0826 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3140 0.8918 -0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6594 1.9884 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9544 1.8372 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4970 -2.3911 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4565 -0.7728 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5276 -2.0454 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7963 -1.0899 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5423 -1.8160 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9962 -0.0344 2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3880 0.7251 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8614 1.5917 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1245 1.5204 2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3717 2.5080 1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3615 0.7643 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4692 3.2279 1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8255 4.0143 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4511 3.4736 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2898 -3.8358 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
3 18 3 0 0 0 0
4 19 3 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 20 1 0 0 0 0
10 12 2 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
12 17 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-(2-cyanopropan-2-yl)-5-(dibromomethyl)phenyl]-2-methylpropanenitrile
4.2 InChl
InChI=1S/C15H16Br2N2/c1-14(2,8-18)11-5-10(13(16)17)6-12(7-11)15(3,4)9-19/h5-7,13H,1-4H3
4.3 InChlKey
AJUNARPIHUBZNV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C#N)C1=CC(=CC(=C1)C(Br)Br)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
