3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
4.0853 -2.5765 -0.6219 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3713 -0.1327 1.3730 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5894 -1.1392 0.7653 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7067 0.8442 2.2224 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1533 -1.1986 1.9803 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3018 3.3787 0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2709 1.5095 -0.3317 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3513 0.6942 0.2451 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4228 0.7720 -0.7628 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0185 -0.1537 0.7869 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1693 -0.8824 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1270 -0.9629 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8632 -0.3957 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4774 -0.4597 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4851 -1.9364 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1886 -2.0167 -1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7648 1.7303 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0970 0.5378 -1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4946 -2.5034 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8263 2.7531 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7887 -0.0539 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4778 1.3637 -2.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1593 0.6137 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3330 0.2147 1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5995 0.4279 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1628 0.1966 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5711 -2.4692 -1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9454 2.2302 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3729 1.2637 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7236 -3.3251 -1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4066 3.5221 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6747 2.2794 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6203 1.9184 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1347 0.7365 -2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1906 2.0906 -2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0902 -0.8652 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9735 4.0278 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5951 -0.8289 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1945 0.8473 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0767 0.3362 2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 14 1 0 0 0 0
3 21 1 0 0 0 0
6 20 1 0 0 0 0
6 37 1 0 0 0 0
7 23 2 0 0 0 0
8 17 1 0 0 0 0
8 26 1 0 0 0 0
9 18 1 0 0 0 0
9 21 2 0 0 0 0
10 21 1 0 0 0 0
10 23 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 25 1 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
16 19 2 0 0 0 0
16 27 1 0 0 0 0
17 20 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 22 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[4-chloro-3-(2-hydroxyethylsulfamoyl)phenyl]-4-methyl-1,3-thiazol-2-yl]acetamide
4.2 InChl
InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)
4.3 InChlKey
JFVNFXCESCXMBC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC(=N1)NC(=O)C)C2=CC(=C(C=C2)Cl)S(=O)(=O)NCCO
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
