3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
5.3362 -1.0260 -0.1375 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.3017 -1.6233 -0.1187 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5980 -0.7630 2.9798 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6734 2.7272 -0.1157 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4934 0.5319 -0.1177 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9959 2.4160 -0.1297 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3330 2.0942 -0.1434 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1952 -3.4912 -0.0757 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0362 1.6894 -0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9748 -2.0049 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3117 -2.1950 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2972 -2.1999 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0289 -2.5802 1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0434 -2.5852 -1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7065 -2.7754 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0207 -1.9907 2.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9902 -2.0009 -2.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5709 -0.2801 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7744 1.8490 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7204 2.5117 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8737 0.1750 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0272 1.5463 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5651 3.4398 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2541 1.3703 -0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0799 -3.1704 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9435 3.2265 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6325 1.1571 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4773 2.0852 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8893 1.8667 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5440 -2.7268 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5732 -2.7346 -2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7764 -2.8054 3.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1098 -1.9768 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1163 -0.9331 -2.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9720 -2.4861 -2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4215 -2.4376 -3.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9479 3.6959 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1615 4.3325 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6391 0.6536 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5891 3.9589 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0354 0.2693 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0612 -0.6741 3.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0844 1.5501 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4105 3.1036 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 16 1 0 0 0 0
3 42 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
4 37 1 0 0 0 0
5 18 2 0 0 0 0
5 19 1 0 0 0 0
6 19 2 0 0 0 0
6 22 1 0 0 0 0
7 22 1 0 0 0 0
7 43 1 0 0 0 0
7 44 1 0 0 0 0
8 25 3 0 0 0 0
9 29 3 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 25 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 21 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
23 26 1 0 0 0 0
23 38 1 0 0 0 0
24 27 2 0 0 0 0
24 39 1 0 0 0 0
26 28 2 0 0 0 0
26 40 1 0 0 0 0
27 28 1 0 0 0 0
27 41 1 0 0 0 0
28 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-(hydroxymethyl)-5-methylbenzonitrile
4.2 InChl
InChI=1S/C20H15BrN6O2/c1-11-6-13(9-23)7-14(10-28)17(11)29-19-16(21)18(24)26-20(27-19)25-15-4-2-12(8-22)3-5-15/h2-7,28H,10H2,1H3,(H3,24,25,26,27)
4.3 InChlKey
PSEOCSSSLMRMFI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)CO)C#N
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
