3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-6.6772 -1.3921 0.8498 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.2927 2.3451 -0.4706 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0526 -0.6699 -0.1007 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0677 0.1239 0.2047 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2765 -0.4583 0.4067 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2728 1.4598 0.7045 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7354 1.6473 -1.1976 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6264 -1.9096 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4846 0.5204 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1536 0.8016 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4588 -2.2714 -1.9119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6477 -3.0463 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3994 0.8098 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0436 0.6667 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6328 1.7365 -1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3727 0.1856 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6113 1.3436 1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4622 1.0549 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5665 -1.1538 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7452 0.5847 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8495 -1.6238 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9390 -0.7546 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5916 -1.7843 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4283 -1.4650 -2.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0743 -3.1806 -2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5091 -2.4444 -1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0343 -2.7952 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2516 -3.9693 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6640 -3.2496 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0906 -0.6299 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1692 2.4713 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8783 0.7689 2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4518 1.3025 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4733 2.3870 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7417 -1.8609 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5832 1.2750 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9841 -2.6709 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 18 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
4 30 1 0 0 0 0
5 13 2 0 0 0 0
6 9 2 0 0 0 0
6 13 1 0 0 0 0
7 14 2 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
10 15 2 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2-(4-bromo-2-fluorophenyl)-1H-imidazol-5-yl]-3-methyl-1-propan-2-yl-1,2,4-triazole
4.2 InChl
InChI=1S/C15H15BrFN5/c1-8(2)22-15(19-9(3)21-22)13-7-18-14(20-13)11-5-4-10(16)6-12(11)17/h4-8H,1-3H3,(H,18,20)
4.3 InChlKey
DJXKEKYDVQEBBE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C(=N1)C2=CN=C(N2)C3=C(C=C(C=C3)Br)F)C(C)C
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
