3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-2.3605 -2.9404 2.5437 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.5262 1.6192 3.9668 Br 0 0 0 0 0 0 0 0 0 0 0 0
-6.5776 -1.7317 -0.8085 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.5244 0.6980 -1.1469 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0992 1.1873 -2.1667 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1680 -0.6452 -0.8679 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9343 2.1855 -0.0800 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1257 -0.4505 1.0841 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5434 -0.4983 0.8063 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4772 -0.0429 1.6588 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3494 -2.5565 -0.2733 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2475 3.1801 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9131 2.5927 -1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1079 4.0426 -1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2620 3.3846 -0.5194 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6673 4.5450 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3009 1.1740 -0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0093 0.0168 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4183 -0.7632 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2954 -0.2827 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1133 -1.8428 1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9906 -1.3623 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3995 -2.1424 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0505 -0.4110 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2802 -0.0710 1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3956 0.7185 2.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9152 -1.3289 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7700 0.6998 2.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8175 -0.8734 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1610 -1.7329 -2.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7072 -3.3642 -1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5997 -3.0039 -2.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6384 2.9347 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7455 1.9213 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3180 2.3611 -2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6312 4.7749 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0746 4.3450 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5901 3.5933 -1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 4.3929 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7531 4.6912 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1977 5.4745 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1009 2.0630 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7567 0.3272 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9858 -0.5866 2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9458 -2.9834 1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6006 1.2364 2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8634 -1.4280 -3.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2412 -4.3440 -1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8525 -3.6907 -3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 28 1 0 0 0 0
3 22 1 0 0 0 0
4 29 1 0 0 0 0
5 17 2 0 0 0 0
6 24 2 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
7 42 1 0 0 0 0
8 19 1 0 0 0 0
8 24 1 0 0 0 0
8 44 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 27 1 0 0 0 0
10 28 2 0 0 0 0
11 27 1 0 0 0 0
11 31 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
29 30 1 0 0 0 0
30 32 2 0 0 0 0
30 47 1 0 0 0 0
31 32 1 0 0 0 0
31 48 1 0 0 0 0
32 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-bromo-N-[2-bromo-4-chloro-6-(1-cyclopropylethylcarbamoyl)phenyl]-2-(3-chloropyridin-2-yl)pyrazole-3-carboxamide
4.2 InChl
InChI=1S/C21H17Br2Cl2N5O2/c1-10(11-4-5-11)27-20(31)13-7-12(24)8-14(22)18(13)28-21(32)16-9-17(23)29-30(16)19-15(25)3-2-6-26-19/h2-3,6-11H,4-5H2,1H3,(H,27,31)(H,28,32)
4.3 InChlKey
RAMUASXTSSXCMB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1CC1)NC(=O)C2=C(C(=CC(=C2)Cl)Br)NC(=O)C3=CC(=NN3C4=C(C=CC=N4)Cl)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
