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
-5.3527 -1.0776 -0.0344 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.3151 -1.6604 -0.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7075 2.6963 0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5172 0.4979 0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0286 2.3744 0.0475 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3642 2.0418 0.0344 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1902 -3.4988 -0.0671 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0065 1.6872 0.0433 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9862 -2.0354 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3177 -2.2515 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3124 -2.1983 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0247 -2.6307 1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0301 -2.5774 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6986 -2.7936 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0223 -2.0822 2.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0111 -1.9719 -2.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5909 -0.3189 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6873 2.4871 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8045 1.8132 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8959 0.1298 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0559 1.5000 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5330 3.4311 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2209 1.3359 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9124 3.2238 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6002 1.1286 0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4459 2.0725 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0735 -3.1827 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8590 1.8599 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5475 -2.7967 2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5569 -2.7024 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1563 -1.0194 2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0013 -2.5728 2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4578 -2.5318 3.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9918 -2.4595 -2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1408 -0.9001 -2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4447 -2.3884 -3.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9854 3.6663 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1296 4.3317 -0.9812 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6047 0.6060 1.1476 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5588 3.9685 -0.9869 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0029 0.2328 1.0998 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.1096 1.5027 -0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4464 3.0508 0.0477 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 19 1 0 0 0 0
5 19 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 27 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 27 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
18 22 2 0 0 0 0
18 23 1 0 0 0 0
20 21 2 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
24 40 1 0 0 0 0
25 26 1 0 0 0 0
25 41 1 0 0 0 0
26 28 1 0 0 0 0
M ISO 4 38 2 39 2 40 2 41 2
4. 国际命名与标识
4.1 IUPAC Name
4-[[4-amino-5-bromo-6-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]-2,3,5,6-tetradeuteriobenzonitrile
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)/i3D,4D,5D,6D
4.3 InChlKey
PYGWGZALEOIKDF-LNFUJOGGSA-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#N)[2H])[2H])NC2=NC(=C(C(=N2)OC3=C(C=C(C=C3C)C#N)C)Br)N)[2H]
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
