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
-0.3626 -0.1570 -2.6817 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2331 0.7627 2.6974 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0003 2.0405 0.7249 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5420 2.6941 -1.3800 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0708 -0.7003 -0.3257 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5891 0.3728 0.0274 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2694 0.5468 0.1343 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1562 1.3651 -1.1523 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0441 0.0677 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6101 0.1441 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7554 -1.0363 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0278 1.0109 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1753 0.2950 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8854 -0.0220 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9423 0.3857 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4926 0.0534 -1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 0.4611 1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5890 -0.5952 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3427 -2.3638 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8287 2.3820 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9391 -0.2458 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2164 -1.9216 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9166 -1.2227 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1939 -2.8984 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5440 -2.5491 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3613 1.1302 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4022 -0.2021 -2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5052 0.5115 2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8832 -1.2688 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9210 1.3201 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4798 -2.7394 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1471 -3.0994 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0705 -2.3137 -2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5508 2.3633 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0342 2.8919 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7375 2.9852 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1732 -2.2244 0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9731 -0.9672 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9042 -3.9312 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3049 -3.3097 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5394 0.6626 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8580 2.9640 -2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
3 26 2 0 0 0 0
4 8 1 0 0 0 0
4 42 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 29 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
6 30 1 0 0 0 0
7 12 2 0 0 0 0
8 26 1 0 0 0 0
8 41 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
18 21 1 0 0 0 0
18 22 2 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 26 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 25 1 0 0 0 0
23 38 1 0 0 0 0
24 25 2 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2,6-dichloro-4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-N-hydroxybenzamide
4.2 InChl
InChI=1S/C18H16Cl2N4O2/c1-9-16(10(2)23-22-9)11-7-13(19)17(14(20)8-11)21-15-6-4-3-5-12(15)18(25)24-26/h3-8,21,26H,1-2H3,(H,22,23)(H,24,25)
4.3 InChlKey
UMQKDDMRCQAIGA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=NN1)C)C2=CC(=C(C(=C2)Cl)NC3=CC=CC=C3C(=O)NO)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
