3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
4.1795 -1.1523 0.5888 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4914 -1.9339 -1.3537 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3959 -0.3573 0.7183 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8378 -2.0793 1.6622 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2345 0.1810 2.1024 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4010 2.5999 -0.1925 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2415 -2.0258 -0.9033 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5947 -0.6701 -0.0594 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6244 -1.2069 1.1234 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4490 3.6070 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5999 2.6364 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8964 4.0930 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2873 3.9377 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6455 1.7227 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4750 0.4197 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9776 2.0786 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8357 -0.0604 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5479 -0.4533 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0507 1.2056 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8582 -0.0206 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8601 -1.3471 -2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0424 -2.8121 -1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8791 -1.2098 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9235 -2.3022 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8113 -1.8397 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0390 -3.0108 -1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1932 3.1928 -2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2315 4.4338 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3749 2.6547 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2967 1.8331 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0000 5.1193 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5212 3.4430 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3700 3.9076 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8834 4.7737 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1849 3.0597 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3690 -1.4395 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0443 1.5305 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1744 -0.7782 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0547 -2.0772 -2.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1986 -0.5700 -2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8222 -0.9074 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2831 -2.1701 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3294 -3.5848 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6188 -3.3228 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5710 -1.9376 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8704 -3.1654 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7207 -3.9947 -1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4211 -2.4372 -1.9927 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 7 1 0 0 0 0
1 17 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
5 20 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 20 1 0 0 0 0
8 23 1 0 0 0 0
8 38 1 0 0 0 0
9 23 2 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
16 19 2 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(dimethylsulfamoyl)-N-(5-methyl-1,3-thiazol-2-yl)-2-pyrrolidin-1-ylbenzamide
4.2 InChl
InChI=1S/C17H22N4O3S2/c1-12-11-18-17(25-12)19-16(22)14-10-13(26(23,24)20(2)3)6-7-15(14)21-8-4-5-9-21/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,18,19,22)
4.3 InChlKey
QPKGRLIYJGBKJL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN=C(S1)NC(=O)C2=C(C=CC(=C2)S(=O)(=O)N(C)C)N3CCCC3
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
