3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-0.9669 -3.0225 0.3250 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.1226 2.7194 0.8864 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.1374 0.0845 -1.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1247 -0.1492 0.9055 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4034 -0.0733 0.7635 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2120 0.2375 -1.5925 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3797 -0.1603 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9348 -0.1573 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2789 0.3689 0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6570 0.6240 -1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2918 1.0458 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2267 -1.3577 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2325 -0.1519 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8756 -1.3551 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9407 1.0486 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2084 -0.0334 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7304 0.0102 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7936 -0.0472 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9699 0.1507 -1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0866 0.0387 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2407 0.1792 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6957 -1.1952 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1092 -0.1925 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3358 0.2635 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0926 1.4274 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4461 1.6928 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7074 0.5213 -2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0396 0.2463 -2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8414 1.9832 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7302 -2.2948 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3370 -0.6461 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3114 -0.1689 1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6405 -0.1576 2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2125 0.2062 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9467 -0.0027 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2285 0.2508 -1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
3 16 2 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
4 31 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 32 1 0 0 0 0
6 19 1 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,6-dibromo-4-propan-2-ylphenyl)-3-pyridin-3-ylurea
4.2 InChl
InChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)
4.3 InChlKey
JFNKIJKRXKPQCC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC(=C(C(=C1)Br)NC(=O)NC2=CN=CC=C2)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
