3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 0 0 0 0 0 0999 V2000
-0.6898 -1.7046 -1.7141 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5929 -0.5347 -2.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5209 -3.0330 -2.2900 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8326 -1.1600 0.6885 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5297 1.4505 1.4039 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2049 -1.2030 2.1421 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3807 -1.5228 -0.4116 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1288 0.8116 -0.2686 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5002 2.2552 0.6464 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8374 2.9218 -0.6782 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1498 4.3713 0.2483 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0649 -1.5368 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7036 -1.5789 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9187 -2.0982 2.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0869 -2.3926 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6611 -0.1165 1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1222 -0.3988 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0501 -2.7975 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2339 -1.6556 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8874 -0.4371 -0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8153 -2.8359 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7576 -0.2086 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9819 -0.0963 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4296 1.2616 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2603 2.0035 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0413 -1.1148 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6323 3.1730 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2294 -1.1374 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0798 -1.0475 -1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4561 -1.0926 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3067 -1.0025 -2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4948 -1.0251 -1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6218 4.0060 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9861 5.4111 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2454 5.2873 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4637 -1.2220 2.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1760 -1.5301 3.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6043 -3.1476 2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8693 -2.0471 3.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7973 -3.4484 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1922 -2.0387 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0768 -2.3511 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8388 0.3394 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0109 0.5487 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6287 -0.1426 1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5916 0.5729 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4798 -3.7306 0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4868 0.4855 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3210 -3.7950 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0294 -2.2871 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7454 3.2087 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1653 -1.0404 -1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4179 -1.1065 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3369 -0.9526 -3.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4495 -0.9906 -1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5940 3.8094 -1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6030 6.3792 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8953 6.1390 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2558 -1.2758 3.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0248 -0.2966 2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0442 -2.1148 2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 24 2 0 0 0 0
6 28 1 0 0 0 0
6 36 1 0 0 0 0
7 22 1 0 0 0 0
7 50 1 0 0 0 0
8 22 1 0 0 0 0
8 25 2 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 51 1 0 0 0 0
10 27 2 0 0 0 0
10 33 1 0 0 0 0
11 27 1 0 0 0 0
11 34 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
18 21 2 0 0 0 0
18 47 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
29 52 1 0 0 0 0
30 32 1 0 0 0 0
30 53 1 0 0 0 0
31 32 2 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
33 35 2 0 0 0 0
33 56 1 0 0 0 0
34 35 1 0 0 0 0
34 57 1 0 0 0 0
35 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-oxo-2-pyrimidin-2-yl-1H-pyrimidin-4-yl]benzenesulfonamide
4.2 InChl
InChI=1S/C25H25N5O5S/c1-25(2,3)16-10-12-17(13-11-16)36(32,33)30-21-20(35-19-9-6-5-8-18(19)34-4)24(31)29-23(28-21)22-26-14-7-15-27-22/h5-15H,1-4H3,(H2,28,29,30,31)
4.3 InChlKey
REEANFGHAAWSIZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=O)NC(=N2)C3=NC=CC=N3)OC4=CC=CC=C4OC
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
