3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
5.3531 -1.0754 0.0350 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.3160 -1.6597 0.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7063 2.6966 -0.0588 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 0.4983 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0274 2.3756 -0.0472 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3632 2.0440 -0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1884 -3.5010 0.0674 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0079 1.6874 -0.0440 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9874 -2.0357 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3138 -2.1986 1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3188 -2.2524 -1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0283 -2.5786 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0233 -2.6327 -1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6969 -2.7957 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0125 -1.9708 2.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0229 -2.0827 -2.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5909 -0.3180 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8035 1.8138 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6885 2.4870 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8957 0.1314 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0551 1.5017 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 3.4308 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2221 1.3357 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0717 -3.1849 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9135 3.2234 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6014 1.1284 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4472 2.0723 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8602 1.8598 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5549 -2.7036 2.2065 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5460 -2.7991 -2.0925 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4467 -2.3876 3.3973 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1409 -0.8987 2.7364 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9937 -2.4573 2.5641 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4587 -2.5331 -3.2883 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0024 -2.5723 -2.4468 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1557 -1.0198 -2.6893 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9838 3.6667 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1306 4.3314 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6059 0.6058 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5599 3.9681 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0041 0.2326 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1090 1.5052 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4449 3.0530 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
3 37 1 0 0 0 0
4 17 2 0 0 0 0
4 18 1 0 0 0 0
5 18 2 0 0 0 0
5 21 1 0 0 0 0
6 21 1 0 0 0 0
6 42 1 0 0 0 0
6 43 1 0 0 0 0
7 24 3 0 0 0 0
8 28 3 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
14 24 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
22 25 1 0 0 0 0
22 38 1 0 0 0 0
23 26 2 0 0 0 0
23 39 1 0 0 0 0
25 27 2 0 0 0 0
25 40 1 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
27 28 1 0 0 0 0
M ISO 8 29 2 30 2 31 2 32 2 33 2 34 2 35 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2,6-dideuterio-3,5-bis(trideuteriomethyl)benzonitrile
4.2 InChl
InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)/i1D3,2D3,7D,8D
4.3 InChlKey
PYGWGZALEOIKDF-SKJDFIQESA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1C([2H])([2H])[2H])OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C([2H])([2H])[2H])[2H])C#N
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
