3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 0 0 0 0 0 0999 V2000
5.5742 1.6275 1.7872 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0134 0.5849 0.4613 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4557 2.4240 2.6203 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1368 1.7703 1.9172 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3348 0.4904 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1241 1.0975 0.0817 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3228 -1.6393 -0.2197 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0179 -0.0313 1.9268 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 -3.4173 -0.5932 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2935 -3.3854 -0.6549 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8834 1.5657 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1195 0.1462 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3623 1.3103 -1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5901 -0.0642 0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9519 0.2807 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5434 0.9083 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4471 -1.0007 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0780 1.3528 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0686 -1.2100 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6995 1.1435 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1948 -0.1379 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7576 -0.3559 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1981 -2.2350 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0032 -2.1319 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6204 -2.0509 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1509 -1.3696 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5019 -0.9635 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1242 -1.1411 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4945 -2.7833 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3760 -1.6959 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0015 1.9780 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8723 -2.6055 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0610 1.7901 -0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2799 2.4406 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3988 2.0649 -2.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6178 2.7154 -1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6772 2.5278 -2.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7750 2.5290 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3485 1.6289 -1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7540 -0.7698 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0267 0.9541 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7572 2.1799 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4559 0.4425 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6906 -0.9763 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1556 -0.2221 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9504 1.7905 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7218 0.0330 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1170 0.7857 0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1116 -1.8499 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4356 2.3657 -0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7245 -2.2182 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0366 1.9925 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0011 -2.3366 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2317 -0.3375 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4445 -0.5985 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9833 -0.2133 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1339 -3.4913 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0977 -4.2894 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4513 -1.5638 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5531 -3.1728 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0572 1.4379 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0305 2.5863 0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6663 1.9196 -3.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6137 3.0737 -1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9403 2.7415 -3.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 8 1 0 0 0 0
1 31 1 0 0 0 0
2 22 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 22 1 0 0 0 0
7 24 1 0 0 0 0
7 53 1 0 0 0 0
8 27 1 0 0 0 0
8 56 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 58 1 0 0 0 0
10 24 2 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 49 1 0 0 0 0
18 20 2 0 0 0 0
18 50 1 0 0 0 0
19 21 2 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 26 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 30 2 0 0 0 0
28 55 1 0 0 0 0
29 32 2 0 0 0 0
29 57 1 0 0 0 0
30 32 1 0 0 0 0
30 59 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 60 1 0 0 0 0
33 35 1 0 0 0 0
33 61 1 0 0 0 0
34 36 2 0 0 0 0
34 62 1 0 0 0 0
35 37 2 0 0 0 0
35 63 1 0 0 0 0
36 37 1 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
4.2 InChl
InChI=1S/C27H28N6O3S/c1-32-14-16-33(17-15-32)23-12-10-20(11-13-23)27(34)28-26-19-25(29-30-26)21-6-5-7-22(18-21)31-37(35,36)24-8-3-2-4-9-24/h2-13,18-19,31H,14-17H2,1H3,(H2,28,29,30,34)
4.3 InChlKey
RRKKHABFIOHAOI-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3=NNC(=C3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=CC=C5
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
