3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
0.8044 -2.1755 0.3417 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.7685 1.1168 0.3568 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8589 -3.5771 -0.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2003 -1.8334 1.6235 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3777 0.6985 -0.2877 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 -1.2914 -0.9166 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6571 1.0354 -0.0512 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2043 -0.6160 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4333 -1.5480 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4571 -1.1781 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3117 -0.1150 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0344 -0.5413 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3728 1.6605 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 -0.4420 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3960 -2.1505 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0716 0.0613 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6965 -1.6471 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4249 -0.0030 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7741 -0.2107 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7718 1.5531 -0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5119 2.7303 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6098 1.0651 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5018 -1.3679 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7772 2.5154 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4933 3.6928 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6379 3.5852 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8941 -1.1618 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1776 0.1448 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0478 -1.8249 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6983 -2.2119 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0359 0.0449 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1536 -3.0074 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3211 0.9257 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4366 -2.1231 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6859 0.4175 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1384 -0.8188 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9053 0.7809 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3868 2.8363 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4007 0.6635 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6396 1.4358 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9401 1.9155 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0807 -2.3281 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6629 2.4391 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3863 4.5248 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4199 4.3354 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6495 -1.9327 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1447 0.5750 0.5320 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 6 1 0 0 0 0
1 9 1 0 0 0 0
2 19 1 0 0 0 0
2 28 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
7 11 2 0 0 0 0
8 10 2 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
11 19 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 23 2 0 0 0 0
20 24 1 0 0 0 0
20 37 1 0 0 0 0
21 25 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 27 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 28 2 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-ethyl-N-(2-phenyl-5-thiophen-2-ylpyrazol-3-yl)benzenesulfonamide
4.2 InChl
InChI=1S/C21H19N3O2S2/c1-2-16-10-12-18(13-11-16)28(25,26)23-21-15-19(20-9-6-14-27-20)22-24(21)17-7-4-3-5-8-17/h3-15,23H,2H2,1H3
4.3 InChlKey
KJTITGSAONQVPY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=NN2C3=CC=CC=C3)C4=CC=CS4
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
