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
-3.6303 -4.1170 -1.6149 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.6659 0.5021 0.9971 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.3435 -0.2817 0.8997 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1228 0.2091 1.3151 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 0.7453 -2.7902 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0975 -1.0860 -0.1881 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5188 -0.6582 -0.1178 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4776 -1.4583 -0.6148 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5309 2.2172 -1.1626 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8517 1.5525 0.1720 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4158 -0.7082 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1488 -1.4027 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9972 0.3609 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3226 -1.2596 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0879 -0.6279 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4629 -1.0282 1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3114 0.7351 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5539 -2.5523 1.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0443 0.0405 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4509 -2.5110 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2606 1.1088 -1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8377 0.6383 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8192 -2.5886 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1053 0.9104 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3817 2.2156 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1572 2.8103 0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3945 3.1897 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7325 3.0438 -2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0137 -1.7426 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0368 -1.5673 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7635 1.5688 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2886 -3.0420 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7311 -2.2091 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1815 -3.3125 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6938 -3.2746 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5324 2.4421 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3601 2.4898 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3529 3.5319 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5870 4.2134 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1897 2.5083 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2847 3.2451 -2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5015 3.9793 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
3 24 1 0 0 0 0
4 15 2 0 0 0 0
5 21 2 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
8 23 2 0 0 0 0
9 21 1 0 0 0 0
9 28 1 0 0 0 0
9 36 1 0 0 0 0
10 22 1 0 0 0 0
10 26 2 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 18 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 19 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 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
20 23 1 0 0 0 0
20 35 1 0 0 0 0
22 24 2 0 0 0 0
24 25 1 0 0 0 0
25 27 2 0 0 0 0
25 37 1 0 0 0 0
26 27 1 0 0 0 0
26 38 1 0 0 0 0
27 39 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-2-(3-chloropyridin-2-yl)pyrazole-3-carboxamide
4.2 InChl
InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28)
4.3 InChlKey
PSOVNZZNOMJUBI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br)C(=O)NC)Cl
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
