3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
4.6882 -0.7294 2.8816 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.7230 -2.6662 0.2816 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.4182 0.2758 0.0149 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3460 2.1511 -0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1153 1.6322 -0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7694 -1.2257 -1.1095 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6696 -0.2034 -0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8461 -1.9762 -0.8209 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9543 -0.5388 0.0471 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0017 0.1698 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1733 -0.6724 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7377 -0.4155 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1229 1.5523 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5949 0.3815 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9119 -1.0904 1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9800 2.3491 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7161 1.7638 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3660 -1.0847 -2.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9281 -1.8899 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9382 0.4242 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3541 -0.3324 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9403 2.5632 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2029 -1.4205 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8458 0.9563 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5825 -1.2141 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2252 1.1627 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0937 0.0775 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6398 -1.4941 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0681 3.4267 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1175 2.4486 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6779 -1.2152 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3521 -1.4777 -2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4045 -0.0257 -2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0491 -1.6498 -3.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7275 -2.4153 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6591 -1.5072 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2447 1.8477 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2541 2.4801 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8306 1.9567 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2477 3.6081 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2586 -2.0588 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6252 2.1676 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 23 1 0 0 0 0
3 27 1 0 0 0 0
4 13 1 0 0 0 0
4 22 1 0 0 0 0
5 20 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
7 31 1 0 0 0 0
8 19 2 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 15 2 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
24 37 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-(4-bromo-2-methylpyrazol-3-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea
4.2 InChl
InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)
4.3 InChlKey
COSPVUFTLGQDQL-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=C(C=N1)Br)C2=C(C=CC(=C2)NC(=O)NC3=C(C=C(C=C3)F)F)OC
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
