3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-4.0174 -3.8848 1.7175 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.7623 -0.0087 -1.8061 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3882 0.6622 -0.7047 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8522 -0.1235 -2.8013 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8074 -0.7062 0.7860 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8449 -0.3321 0.5155 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8264 -1.1678 0.8955 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5425 -2.1611 -1.7385 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5554 1.9480 0.9120 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2174 1.3489 -0.0164 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1310 -0.2827 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8488 0.2023 1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7320 -0.3451 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6059 -0.9027 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3356 -0.2269 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1679 0.6252 1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0511 0.0780 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7691 0.5630 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2319 0.2811 3.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7897 -2.2019 0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0111 -0.8454 -1.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1495 0.9852 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1758 -2.3085 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0180 1.2386 -0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2947 2.5656 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1202 0.9966 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8483 3.2258 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7026 3.5842 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8320 -2.8073 -2.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6279 -1.2014 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7302 1.0032 2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5200 0.0274 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2932 0.8445 3.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0396 -0.7235 3.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8859 0.7926 3.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0311 -2.9637 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6895 -2.6947 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9684 2.8224 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3608 3.9824 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9034 4.6256 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2396 -2.6758 -2.6489 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0780 -3.8715 -2.8065 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1089 -2.3690 -3.7803 H 1 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
3 15 2 0 0 0 0
4 21 2 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
7 23 2 0 0 0 0
8 21 1 0 0 0 0
8 29 1 0 0 0 0
8 37 1 0 0 0 0
9 22 1 0 0 0 0
9 27 2 0 0 0 0
10 26 3 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 16 2 0 0 0 0
12 19 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
14 20 2 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 18 2 0 0 0 0
17 32 1 0 0 0 0
18 26 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 23 1 0 0 0 0
20 36 1 0 0 0 0
22 24 2 0 0 0 0
24 25 1 0 0 0 0
25 28 2 0 0 0 0
25 38 1 0 0 0 0
27 28 1 0 0 0 0
27 39 1 0 0 0 0
28 40 1 0 0 0 0
29 41 1 0 0 0 0
29 42 1 0 0 0 0
29 43 1 0 0 0 0
M ISO 3 41 2 42 2 43 2
4. 国际命名与标识
4.1 IUPAC Name
5-bromo-2-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-(trideuteriomethylcarbamoyl)phenyl]pyrazole-3-carboxamide
4.2 InChl
InChI=1S/C19H14BrClN6O2/c1-10-6-11(9-22)7-12(18(28)23-2)16(10)25-19(29)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8H,1-2H3,(H,23,28)(H,25,29)/i2D3
4.3 InChlKey
DVBUIBGJRQBEDP-BMSJAHLVSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br)C(=O)NC)C#N
4.5 lsomeric SMILES
[2H]C([2H])([2H])NC(=O)C1=C(C(=CC(=C1)C#N)C)NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br
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
