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
-2.6936 2.6818 0.2895 S 0 0 0 0 0 0 0 0 0 0 0 0
5.8584 1.4532 0.0414 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2774 3.8105 -0.4120 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4537 2.8439 1.0251 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3197 -2.5725 0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5787 1.3512 -0.7924 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0980 -0.8955 -0.2567 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3310 0.7340 -0.4296 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6784 -3.2034 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1636 -1.8226 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1873 -1.5518 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 -0.2432 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6066 0.3308 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3736 -3.7984 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6222 -3.2702 1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9262 0.1979 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8042 0.9107 -1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1601 -2.5875 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9224 2.0982 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7091 0.1567 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4723 0.6632 1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0374 0.5804 -1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8005 1.0869 1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5832 1.0457 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8816 -3.9158 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2623 -3.2208 -1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6889 -4.8303 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6956 -3.8041 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1203 -2.9013 2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9407 -4.3010 1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5211 -2.6632 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4348 0.2914 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5329 0.3382 -2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3802 1.7773 -1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8597 -3.3916 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5760 1.1658 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0401 2.8578 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8715 1.9589 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2989 -0.2028 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8755 0.7018 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6470 0.5485 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2257 1.4492 2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 6 1 0 0 0 0
1 19 1 0 0 0 0
2 24 1 0 0 0 0
5 18 2 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 18 1 0 0 0 0
12 16 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
4.2 InChl
InChI=1S/C16H18FN3O3S/c1-10(2)14-13(9-21)15(11-5-7-12(17)8-6-11)19-16(18-14)20(3)24(4,22)23/h5-10H,1-4H3
4.3 InChlKey
WOCOTUDOVSLFOB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=NC(=NC(=C1C=O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
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
