3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
3.5895 1.6779 2.1453 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.0193 0.4283 -0.6326 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4108 0.9451 -0.4815 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.4746 0.6180 -0.3324 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.1191 0.8871 0.9455 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1132 -0.2740 -1.2903 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3649 -0.7437 0.4018 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9740 -1.3684 0.7168 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1420 2.1055 -1.1047 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0628 0.3214 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9855 -1.9119 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0174 -0.6009 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5248 0.3681 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2864 1.2962 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8604 -3.1016 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2765 -0.9004 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3003 0.9569 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1392 -0.2018 -1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8587 0.0335 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9190 -1.2241 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9252 -0.1098 1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2101 -0.7571 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2163 0.3571 1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6902 0.9757 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5290 -0.1829 -1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3045 0.4058 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4899 -2.1394 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0397 -1.7439 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6312 2.1949 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8145 -3.3565 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3400 -3.9800 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3422 -2.9025 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5512 -0.6661 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4225 -1.8403 -1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4337 0.1474 2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6889 -1.0163 -1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6999 0.9764 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2974 1.4343 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9940 -0.6311 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3362 2.1740 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3405 2.9682 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 26 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
4 5 2 0 0 0 0
4 6 2 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 12 2 0 0 0 0
8 16 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 24 1 0 0 0 0
18 25 2 0 0 0 0
18 33 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 26 2 0 0 0 0
24 38 1 0 0 0 0
25 26 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[4-(2,4-dichlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
4.2 InChl
InChI=1S/C17H15Cl2N3O2S2/c1-2-22-16(14-8-3-11(18)9-15(14)19)10-25-17(22)21-12-4-6-13(7-5-12)26(20,23)24/h3-10H,2H2,1H3,(H2,20,23,24)
4.3 InChlKey
OEGLVUQKHJHUEU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C(=CSC1=NC2=CC=C(C=C2)S(=O)(=O)N)C3=C(C=C(C=C3)Cl)Cl
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
