3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 68 0 0 0 0 0 0 0999 V2000
-1.4288 -5.4673 1.4205 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9945 -3.4715 0.2103 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4613 1.7522 0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3708 3.7045 0.7153 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9883 2.3466 -0.0419 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7149 3.6524 0.7954 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5128 1.1143 0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2406 2.3637 -0.4414 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9154 -0.9486 -0.4563 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5740 -3.2290 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3765 -4.8833 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1313 -4.0940 1.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8370 -5.6606 1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6984 -2.4987 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8117 -1.2038 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2870 -2.8237 -1.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5134 -0.2339 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9884 -1.8537 -2.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1018 -0.5588 -1.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6311 1.1093 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8655 1.6639 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5750 3.0020 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0191 3.3620 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6603 2.6832 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8462 2.9510 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0848 4.3525 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6136 2.0322 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2549 4.0132 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7260 1.6928 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8516 1.1329 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7006 -0.0158 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0743 3.0658 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1909 -1.2820 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0577 0.0964 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0420 -2.3816 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3839 -2.1636 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3259 -3.3208 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9899 -3.4873 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3718 -2.1794 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4663 -4.9998 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9520 -5.2991 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0497 -4.0050 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6164 -3.7806 2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3323 -5.3569 2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0189 -6.7312 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3672 -0.9538 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2068 -3.8175 -2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4428 -2.1052 -3.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6478 0.1838 -2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7994 1.1382 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5282 4.6790 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7676 3.4694 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3886 5.3922 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.2362 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9513 4.8129 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0115 0.6490 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0614 4.1387 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1365 -1.4434 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5265 1.0522 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6564 -3.3744 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0278 -4.0500 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3468 -2.9959 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3364 -3.8089 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 20 2 0 0 0 0
3 22 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
4 51 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 32 1 0 0 0 0
6 22 2 0 0 0 0
6 25 1 0 0 0 0
7 30 2 0 0 0 0
8 30 1 0 0 0 0
8 32 2 0 0 0 0
9 34 1 0 0 0 0
9 36 2 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
21 25 2 0 0 0 0
21 50 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 52 1 0 0 0 0
26 28 1 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
31 33 1 0 0 0 0
31 34 2 0 0 0 0
32 57 1 0 0 0 0
33 35 2 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
35 36 1 0 0 0 0
35 60 1 0 0 0 0
36 37 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[3-(6-methylpyridin-3-yl)-1,2,4-triazol-1-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
4.2 InChl
InChI=1S/C28H26N8O/c1-20-5-6-22(18-30-20)27-31-19-36(34-27)24-9-7-23(8-10-24)32-28-29-12-11-26(33-28)21-3-2-4-25(17-21)35-13-15-37-16-14-35/h2-12,17-19H,13-16H2,1H3,(H,29,32,33)
4.3 InChlKey
QDMXVKKPYBGIAS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC=C(C=C1)C2=NN(C=N2)C3=CC=C(C=C3)NC4=NC=CC(=N4)C5=CC(=CC=C5)N6CCOCC6
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
