3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
3.6367 1.2056 1.7763 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4372 1.5372 -0.2733 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.7342 -1.7208 0.2505 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0476 2.7023 -0.8056 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3032 2.4808 2.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9698 0.5477 2.8918 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8382 -4.5632 -1.2824 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8363 0.4189 -0.0184 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8384 -1.0013 0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7737 0.1264 1.0630 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2713 0.1494 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5064 0.8943 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3561 -0.9285 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3695 1.1646 1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8668 -0.5037 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2526 1.0699 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4718 1.4405 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0671 0.5059 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4448 0.1622 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1950 0.8946 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4752 -0.8022 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8060 2.1619 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5869 1.7912 -1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8635 2.3373 -1.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5970 -1.9889 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2762 -1.0806 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5717 -2.0061 1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4976 -1.3253 -0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0884 -3.1763 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0146 -2.4956 -1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2970 3.4231 -2.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3100 -3.4212 -0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8271 1.7436 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3547 0.2251 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5286 1.2857 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3125 -1.6544 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2332 -1.4834 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3591 -0.4875 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6875 2.0116 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1234 0.6906 2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3837 1.5725 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0635 1.4051 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9226 0.3335 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1282 1.9320 -2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0501 2.8820 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5575 0.5653 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1052 -2.0458 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1713 -2.9104 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1721 -1.9574 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4088 -1.8543 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0432 -0.6098 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5442 -3.8958 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1930 -2.6739 -2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3301 3.7830 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6571 4.3083 -2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2300 2.7743 -2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0807 -4.5676 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 15 2 0 0 0 0
4 22 1 0 0 0 0
4 31 1 0 0 0 0
7 32 1 0 0 0 0
7 57 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
8 42 1 0 0 0 0
9 19 2 0 0 0 0
9 21 1 0 0 0 0
10 26 1 0 0 0 0
10 46 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
16 23 1 0 0 0 0
17 20 1 0 0 0 0
17 22 2 0 0 0 0
18 21 2 0 0 0 0
20 43 1 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 50 1 0 0 0 0
28 30 2 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 32 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 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]-2,2-dimethylpropanamide
4.2 InChl
InChI=1S/C22H25N3O5S2/c1-13-19(31-21(23-13)24-20(27)22(2,3)4)14-6-11-17(30-5)18(12-14)32(28,29)25-15-7-9-16(26)10-8-15/h6-12,25-26H,1-5H3,(H,23,24,27)
4.3 InChlKey
PLUYFBRIGUAKBR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC(=N1)NC(=O)C(C)(C)C)C2=CC(=C(C=C2)OC)S(=O)(=O)NC3=CC=C(C=C3)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
