3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
4.5977 -3.6252 -1.2924 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0015 1.0639 0.6434 N 0 0 3 0 0 0 0 0 0 0 0 0
0.3295 2.2992 0.0920 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4708 4.5033 -0.1405 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7247 -2.3368 -0.6777 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0020 0.5212 1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1883 0.3577 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8772 -0.4876 0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7405 -0.4807 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8126 0.4974 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5174 -1.8353 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0480 -0.0752 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0157 2.5097 -1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0234 3.5248 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9170 -1.1791 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9891 -0.2011 -1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3284 -2.7705 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8591 -1.0103 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5413 -1.0393 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0899 3.8773 -1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4993 -2.3580 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7462 -1.7553 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5774 0.0960 2.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6445 1.3282 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3129 -0.6021 2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4058 1.1357 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6164 -2.1774 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3455 0.9698 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3736 1.7021 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5225 3.6416 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3393 -1.8242 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4633 -0.0833 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0351 -3.8171 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7688 -0.6726 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5562 4.4426 -1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 14 2 0 0 0 0
4 20 1 0 0 0 0
5 22 3 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 15 1 0 0 0 0
9 25 1 0 0 0 0
10 16 2 0 0 0 0
10 26 1 0 0 0 0
11 17 1 0 0 0 0
11 27 1 0 0 0 0
12 18 2 0 0 0 0
12 28 1 0 0 0 0
13 20 2 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 19 2 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 21 2 0 0 0 0
17 33 1 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
19 22 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(4-bromophenyl)methyl-imidazol-1-ylamino]benzonitrile
4.2 InChl
InChI=1S/C17H13BrN4/c18-16-5-1-15(2-6-16)12-22(21-10-9-20-13-21)17-7-3-14(11-19)4-8-17/h1-10,13H,12H2
4.3 InChlKey
LPJCANPVXMPPCG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CN(C2=CC=C(C=C2)C#N)N3C=CN=C3)Br
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
