3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-0.3758 2.1571 0.3398 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6542 3.5322 -0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1974 1.8433 1.6352 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2749 -0.3082 -0.2028 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5598 1.4110 -0.9059 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5856 -0.3979 0.1069 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4709 -0.8815 -0.0667 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8866 0.9658 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8918 1.2528 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0103 1.7487 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4685 -1.4311 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0254 0.8560 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0519 0.1018 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8869 1.7149 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3715 -1.5244 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7537 -2.4720 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4418 1.1658 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2468 -0.6113 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0819 1.0018 -0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2619 -0.1613 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4403 -2.6583 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9420 -3.6061 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1550 -3.6992 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5847 1.9623 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0832 2.8115 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2722 -0.2679 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7622 2.6136 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1395 -0.7775 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5949 -2.4254 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0906 0.6013 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6499 2.2308 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7132 0.9099 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3740 -1.5173 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8649 1.3617 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2869 -2.7372 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1625 -4.4160 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7859 -4.5829 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 -1.7260 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2064 -0.5565 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
6 12 2 0 0 0 0
7 20 1 0 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
8 10 2 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
13 26 1 0 0 0 0
14 19 2 0 0 0 0
14 27 1 0 0 0 0
15 21 1 0 0 0 0
15 28 1 0 0 0 0
16 22 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide
4.2 InChl
InChI=1S/C16H16N4O2S/c1-12-11-16(20(18-12)14-5-3-2-4-6-14)19-23(21,22)15-9-7-13(17)8-10-15/h2-11,19H,17H2,1H3
4.3 InChlKey
MTERSQYMYBGZTP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)C3=CC=CC=C3
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
