3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
7.9250 1.7183 0.0021 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9641 -1.8263 -0.0036 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.7537 1.5476 0.0011 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8367 -2.6224 -0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0228 2.2257 1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0250 2.2270 -1.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5659 0.0444 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0555 -0.2381 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1014 0.5935 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2700 -1.5768 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2667 -0.1409 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4256 0.1910 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6398 0.3103 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0554 2.0789 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5802 -2.7265 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0912 0.4013 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0911 0.3979 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0875 1.0257 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0206 -4.1569 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4221 0.8187 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4220 0.8153 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3024 0.5261 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3026 0.5297 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0141 -5.2710 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6275 0.9615 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6277 0.9650 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2902 1.1809 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5289 2.4429 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 2.5366 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5271 2.4456 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5873 0.2434 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5872 0.2374 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6320 -4.2737 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6570 -4.2674 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9227 0.9700 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9226 0.9640 2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7999 0.3610 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8004 0.3673 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5232 -6.2490 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6679 -5.2145 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6437 -5.2026 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1311 1.1260 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1315 1.1322 -2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0520 -0.2359 0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0517 -0.2340 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 5 2 0 0 0 0
3 6 2 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
4 15 2 0 0 0 0
7 44 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
11 13 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 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 31 1 0 0 0 0
17 21 2 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 24 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 25 1 0 0 0 0
22 37 1 0 0 0 0
23 26 2 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5-(4-chlorophenyl)-4-methyl-2-propanoylthiophen-3-yl]benzenesulfonamide
4.2 InChl
InChI=1S/C20H18ClNO3S2/c1-3-17(23)20-18(13-6-10-16(11-7-13)27(22,24)25)12(2)19(26-20)14-4-8-15(21)9-5-14/h4-11H,3H2,1-2H3,(H2,22,24,25)
4.3 InChlKey
DYIIYIJHDMIABW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(=O)C1=C(C(=C(S1)C2=CC=C(C=C2)Cl)C)C3=CC=C(C=C3)S(=O)(=O)N
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
