3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
0.7700 0.3661 -1.3158 S 0 0 0 0 0 0 0 0 0 0 0 0
5.5200 1.4405 1.6139 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4244 -1.7027 -1.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6134 0.0318 0.4941 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6735 -0.5655 0.3925 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8932 -0.4228 -0.1388 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3553 -0.4966 0.0648 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9361 0.0505 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5568 0.1864 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1948 1.0306 -1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4441 -0.8104 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8139 1.1262 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3884 -1.1563 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9682 0.3214 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8536 1.1006 -1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9968 0.2240 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 -0.8942 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1324 0.0791 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1438 0.9954 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7183 -1.2871 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5959 -0.2111 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1320 1.0931 1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3282 -0.4988 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9057 1.6184 -1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0210 -1.8077 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2065 -0.4934 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4980 2.0912 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7333 -2.0174 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5285 1.7497 -2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0775 0.6462 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8262 1.8346 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0715 -2.2272 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6311 -0.3128 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9711 1.6313 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2504 -0.0415 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2874 -0.3462 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3821 -1.5748 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 17 2 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 30 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 16 2 0 0 0 0
6 18 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
10 15 2 0 0 0 0
10 24 1 0 0 0 0
11 17 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 19 1 0 0 0 0
12 27 1 0 0 0 0
13 20 2 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
15 29 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide
4.2 InChl
InChI=1S/C16H14N4OS2/c1-11-9-23-16(17-11)18-14(21)10-22-15-8-7-13(19-20-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,18,21)
4.3 InChlKey
WJRWSLORVIHRNX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CSC(=N1)NC(=O)CSC2=NN=C(C=C2)C3=CC=CC=C3
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
