3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
4.8023 1.7152 1.1978 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5412 -3.8521 -2.2296 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4506 2.0848 1.8247 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9207 1.0238 -1.3257 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3959 -2.1530 2.6201 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1432 0.2764 0.3346 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3602 0.9103 0.5252 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7042 2.1582 -1.1001 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2009 -0.1542 0.6526 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9315 -0.3911 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2041 0.3842 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1344 1.3938 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8164 1.3308 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3931 -1.6349 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1811 0.6749 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3479 0.2202 -1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1780 2.2652 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0843 -2.5617 1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8860 -2.0710 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4200 1.0896 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3353 2.1029 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2685 -3.9244 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0699 -3.4338 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7611 -4.3605 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5108 1.5991 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7084 2.5845 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9645 2.7228 -1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3778 0.0897 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4366 -0.3016 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1188 -1.4330 -0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4188 -0.5589 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1104 3.0448 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1246 -1.3955 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3316 0.9824 -1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1822 2.7656 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4455 0.5530 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0324 -4.6575 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9041 -5.4213 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5521 -2.9327 3.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7074 2.9414 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2980 3.2309 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 26 1 0 0 0 0
2 23 1 0 0 0 0
3 13 2 0 0 0 0
4 15 2 0 0 0 0
5 18 1 0 0 0 0
5 39 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
7 36 1 0 0 0 0
8 25 2 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
16 20 1 0 0 0 0
16 31 1 0 0 0 0
17 21 1 0 0 0 0
17 32 1 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
19 33 1 0 0 0 0
20 21 2 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
24 38 1 0 0 0 0
26 27 2 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(5-fluoro-2-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
4.2 InChl
InChI=1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)
4.3 InChlKey
YTUFHOKUFOQRDF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2=CC=CC=C2C(=O)N1C(C3=C(C=CC(=C3)F)O)C(=O)NC4=NC=CS4
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
