3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
-2.0329 -1.7009 0.4929 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9237 -1.1565 -1.8361 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.5125 1.4194 0.0836 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5107 -2.6024 0.7406 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6297 -2.4073 -2.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1813 -0.5398 -2.9272 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 4.6153 1.1917 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4829 -0.6813 0.3356 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5476 0.8159 0.2042 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0478 -0.0242 -1.1876 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8589 -0.5259 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9545 0.3766 0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3109 -0.9088 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6996 0.8948 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6993 -0.3021 -1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5496 0.2007 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1026 -0.3695 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7076 -0.6168 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1744 0.6720 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 -1.1265 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8285 -1.4205 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5263 -0.9272 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0529 -1.8192 1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2430 -2.1134 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3484 1.8915 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3551 -2.3128 1.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5304 1.1700 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7552 2.0570 -1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8029 1.4407 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8431 -3.2971 1.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2526 3.2146 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3005 2.5985 1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5253 3.4855 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7635 -1.4154 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6407 -0.2284 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5924 1.1899 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6327 -0.5146 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3450 -1.9961 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1592 1.7335 -0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7116 1.2307 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4631 -1.0239 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9043 -0.0229 -2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6757 -1.6750 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1916 -0.3888 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3812 -1.9777 2.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 1.9551 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9522 2.7913 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 1.9005 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6047 -2.8379 2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8704 -0.4253 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5505 1.8852 -2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4038 0.7553 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8864 -3.6166 1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2435 -4.2058 2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7900 -2.6402 2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6531 3.9042 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5192 2.7973 2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3189 4.6415 2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 16 2 0 0 0 0
4 24 1 0 0 0 0
4 30 1 0 0 0 0
7 33 1 0 0 0 0
7 58 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 43 1 0 0 0 0
9 17 2 0 0 0 0
9 19 1 0 0 0 0
10 27 1 0 0 0 0
10 50 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 25 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 44 1 0 0 0 0
23 26 2 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 31 1 0 0 0 0
28 51 1 0 0 0 0
29 32 2 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 33 2 0 0 0 0
31 56 1 0 0 0 0
32 33 1 0 0 0 0
32 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
4.2 InChl
InChI=1S/C23H25N3O5S2/c1-14-21(32-23(24-14)25-22(28)15-5-3-4-6-15)16-7-12-19(31-2)20(13-16)33(29,30)26-17-8-10-18(27)11-9-17/h7-13,15,26-27H,3-6H2,1-2H3,(H,24,25,28)
4.3 InChlKey
KAXNDTMKFONXJM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC(=N1)NC(=O)C2CCCC2)C3=CC(=C(C=C3)OC)S(=O)(=O)NC4=CC=C(C=C4)O
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
