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
5.3532 -1.0752 0.0351 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.3161 -1.6598 0.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7062 2.6964 -0.0589 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 0.4981 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0273 2.3756 -0.0472 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3631 2.0442 -0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1887 -3.5002 0.0680 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0079 1.6868 -0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9876 -2.0358 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3138 -2.1983 1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3191 -2.2527 -1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0285 -2.5778 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0231 -2.6323 -1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6970 -2.7949 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0128 -1.9703 2.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0237 -2.0834 -2.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5910 -0.3180 0.0115 C 1 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
-0.6886 2.4867 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8957 0.1314 0.0042 C 1 0 0 0 0 0 0 0 0 0 0 0
4.0550 1.5018 -0.0257 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.5344 3.4305 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2221 1.3354 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9137 3.2230 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6014 1.1281 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4473 2.0719 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0720 -3.1841 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8603 1.8593 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5552 -2.7025 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5458 -2.7989 -2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4468 -2.3864 3.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1418 -0.8982 2.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9937 -2.4573 2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4596 -2.5338 -3.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0030 -2.5734 -2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1570 -1.0206 -2.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9836 3.6665 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1309 4.3311 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6058 0.6056 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5601 3.9677 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0041 0.2322 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1089 1.5054 0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4448 3.0532 -0.0480 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 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
19 22 2 0 0 0 0
19 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 3 17 13 20 13 21 13
4. 国际命名与标识
4.1 IUPAC Name
4-[6-amino-5-bromo-2-(4-cyanoanilino)(4,5,6-13C3)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
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)/i16+1,18+1,19+1
4.3 InChlKey
PYGWGZALEOIKDF-WTZVUXPESA-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
CC1=CC(=CC(=C1O[13C]2=NC(=N[13C](=[13C]2Br)N)NC3=CC=C(C=C3)C#N)C)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
