3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
3.9366 2.0230 -0.5345 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.0845 -1.0115 1.6324 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9103 -1.1489 -0.5309 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7401 0.4421 0.5770 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5416 -0.4360 3.5001 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0928 3.2372 -0.1692 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2732 -0.5487 -0.5049 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1844 0.6264 1.5486 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4071 1.3252 -1.3494 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6980 -2.9022 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2884 -3.0157 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8560 -1.6683 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1468 -4.2558 -2.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5979 -1.6972 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4164 0.5303 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7655 -0.4560 2.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9018 1.1010 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6002 2.2450 -1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2873 2.3354 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6536 0.0303 -1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 1.9501 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4815 0.6584 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9434 -0.1911 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7298 1.7289 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2072 -0.9016 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4359 -2.8935 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 -3.7944 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5516 -3.0604 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0508 -2.1304 -1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8436 -4.2261 -2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1308 -4.3223 -2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3437 -5.1647 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2687 -2.5923 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3245 1.5193 2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6123 1.4319 -2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7495 3.1827 -2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7203 0.6542 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2478 -0.6356 -2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9201 2.7972 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5050 -1.0194 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1447 2.3927 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4247 -1.6547 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 16 2 0 0 0 0
6 19 2 0 0 0 0
7 12 1 0 0 0 0
7 15 2 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 34 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
21 24 2 0 0 0 0
21 39 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(difluoromethoxy)phenyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
4.2 InChl
InChI=1S/C16H17F2N3O3S/c1-2-3-11-8-13(22)21-16(20-11)25-9-14(23)19-10-4-6-12(7-5-10)24-15(17)18/h4-8,15H,2-3,9H2,1H3,(H,19,23)(H,20,21,22)
4.3 InChlKey
OLTRRVUORWPRGF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=CC(=O)NC(=N1)SCC(=O)NC2=CC=C(C=C2)OC(F)F
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
