3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
2.7756 -2.9131 1.2814 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.7630 1.5089 0.9115 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3907 0.4240 -0.2594 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1099 0.7511 -0.5020 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1997 -0.3683 -0.3422 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4545 0.2450 -0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4338 -0.2986 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0003 -0.3161 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4469 1.3301 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2762 -1.2883 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5446 -0.7877 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7849 -0.3505 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2541 0.6791 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3538 -1.3286 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1385 0.6621 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0387 -1.3458 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2879 2.6936 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0965 0.5411 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5409 1.0625 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8573 -0.9003 -0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4055 0.8842 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 1.4180 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5184 -1.1829 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7411 1.4742 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9158 -2.1074 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6357 1.4696 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5297 -2.1392 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3637 3.1880 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1260 3.3425 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2644 2.6058 1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5674 -1.1454 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1823 0.4364 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1582 1.8928 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1177 1.4630 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9460 -0.9312 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4112 -0.8155 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5220 -1.8227 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 7 2 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
5 31 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 11 2 0 0 0 0
11 23 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 24 1 0 0 0 0
14 16 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-(4-bromo-1-ethylpyrazol-3-yl)phenyl]-1,1-dimethylurea
4.2 InChl
InChI=1S/C14H17BrN4O/c1-4-19-9-12(15)13(17-19)10-5-7-11(8-6-10)16-14(20)18(2)3/h5-9H,4H2,1-3H3,(H,16,20)
4.3 InChlKey
VECBWTIIANAIQM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=C(C(=N1)C2=CC=C(C=C2)NC(=O)N(C)C)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
