3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
1.9026 -5.6628 0.1519 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.8210 1.9156 -0.1228 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.6436 2.5524 -0.0496 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2842 1.8478 -1.5016 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0165 3.1364 0.6466 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9474 0.5215 -0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4887 0.6059 0.7481 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9748 1.4281 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4577 -0.7498 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1588 0.7251 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8316 -0.6529 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4127 0.8513 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6436 -1.9402 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7429 2.8900 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4677 1.3133 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2206 0.3964 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9606 1.6336 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7253 0.4171 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1241 1.5056 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5761 0.7236 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3163 1.9608 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7567 -2.8876 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2567 -2.1440 1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0348 1.1890 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0304 -4.0387 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0439 -3.2952 1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9305 -4.2426 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5198 -1.4872 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4848 3.3888 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8032 3.3220 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7768 3.1605 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8120 -0.2007 -1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3522 1.9848 1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6998 -0.2376 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6716 -0.2045 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1870 0.3559 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7239 2.5630 1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4504 -2.7442 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3513 -1.4271 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0969 1.8463 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1289 1.8109 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8838 0.4993 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0676 -4.7679 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7391 -3.4421 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0369 -0.0860 0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8518 0.7954 1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 7 1 0 0 0 0
2 19 1 0 0 0 0
3 15 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 45 1 0 0 0 0
7 46 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
11 28 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 22 2 0 0 0 0
13 23 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 21 2 0 0 0 0
17 33 1 0 0 0 0
18 24 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 25 1 0 0 0 0
22 38 1 0 0 0 0
23 26 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide
4.2 InChl
InChI=1S/C20H19ClN2O3S/c1-3-20(24)18-12-19(14-4-6-15(21)7-5-14)23(13(18)2)16-8-10-17(11-9-16)27(22,25)26/h4-12H,3H2,1-2H3,(H2,22,25,26)
4.3 InChlKey
ABACVOXFUHDKNZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(=O)C1=C(N(C(=C1)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)S(=O)(=O)N)C
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
