3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
-5.3478 1.2935 -0.0729 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.2922 2.0520 -1.3144 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5608 0.5666 0.2763 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1780 1.3121 0.2682 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4603 2.4316 -1.6289 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0518 -1.0423 -0.3799 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7594 -2.4881 -0.0311 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3915 -3.4136 -0.1178 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1584 1.0385 1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8334 0.4468 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5473 2.4905 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1402 -0.0708 2.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7457 0.7403 2.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3864 -0.9044 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0153 1.1604 -1.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9845 3.6609 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2755 -1.9587 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6288 -2.3057 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9999 0.1839 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8474 -1.5907 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7158 -3.2029 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0647 -0.9830 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8587 0.4636 -0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9885 -1.8702 0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7824 -0.4238 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0111 2.4134 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4921 1.9452 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7257 -1.0724 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3883 0.0152 3.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0777 0.0015 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7089 0.8805 3.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4339 -0.2900 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0054 1.4141 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8499 0.8277 -2.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1920 4.0039 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8803 3.4316 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2328 4.4942 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3447 -1.8346 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0001 -3.4347 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9409 -1.2171 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7876 1.3652 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0505 -2.7750 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9333 -0.1866 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3353 -4.0918 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8224 3.1431 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9677 1.8485 2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0639 2.9212 1.0761 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 19 1 0 0 0 0
1 26 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 11 2 0 0 0 0
5 15 1 0 0 0 0
6 14 2 0 0 0 0
6 18 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
7 39 1 0 0 0 0
8 18 2 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 15 2 0 0 0 0
11 16 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 21 2 0 0 0 0
17 38 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-methylsulfonylphenyl)pyrimidin-2-amine
4.2 InChl
InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)
4.3 InChlKey
WJRRGYBTGDJBFX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC=C(N1C(C)C)C2=NC(=NC=C2)NC3=CC=C(C=C3)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
