3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
-6.3082 3.9488 -1.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7990 0.6044 0.6222 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0664 4.5833 -0.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9768 1.9944 -0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7994 -3.1475 -0.3825 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5067 -2.7096 -0.1425 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3114 -4.9600 -0.4522 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7733 1.0005 3.5598 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9074 1.6046 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2789 1.5321 -1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6990 2.9758 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4856 2.7168 -1.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9900 4.0832 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4275 2.1842 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1619 3.1264 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8178 3.5270 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6728 4.4185 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4329 0.7089 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7999 -0.3208 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2537 0.4009 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0694 -0.2650 -0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7972 -0.4692 1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7977 -1.1219 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3481 -1.8548 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7113 -0.8808 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5271 -1.5469 -0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7896 -2.2196 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7921 -1.4186 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7925 -2.0713 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7474 -3.2046 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4738 -3.6296 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7840 0.3424 2.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0476 -4.5461 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0325 -5.3859 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1367 1.4805 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3971 0.5887 -1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0525 1.5383 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3706 3.0747 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6790 3.0657 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5050 2.7037 -2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7964 2.6791 -2.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2632 4.0799 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9275 5.0584 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7160 2.1693 -1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9728 1.3906 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1032 3.0066 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2401 3.1879 -1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8791 3.7245 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6591 3.5356 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5010 4.4323 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1462 5.2761 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7556 1.1401 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9808 -0.0563 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5755 -1.0283 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8192 -1.0886 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0303 -2.2960 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0120 -1.5347 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8073 -2.6834 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4623 -3.8673 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0574 -4.9348 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1045 -6.4570 -0.4968 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 9 1 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 18 1 0 0 0 0
5 24 1 0 0 0 0
5 31 1 0 0 0 0
5 59 1 0 0 0 0
6 30 2 0 0 0 0
6 31 1 0 0 0 0
7 31 2 0 0 0 0
7 34 1 0 0 0 0
8 32 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 25 1 0 0 0 0
20 52 1 0 0 0 0
21 26 2 0 0 0 0
21 53 1 0 0 0 0
22 28 1 0 0 0 0
22 32 1 0 0 0 0
23 29 2 0 0 0 0
23 54 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
30 33 1 0 0 0 0
33 34 2 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
4.2 InChl
InChI=1S/C26H27N5O3/c27-18-20-17-19(1-6-25(20)34-23-8-13-32-14-9-23)24-7-10-28-26(30-24)29-21-2-4-22(5-3-21)31-11-15-33-16-12-31/h1-7,10,17,23H,8-9,11-16H2,(H,28,29,30)
4.3 InChlKey
BWABTWGSXHTHCG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCC1OC2=C(C=C(C=C2)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCOCC5)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
