3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
6.3476 -3.8193 -0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8022 -2.3790 -0.5422 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8570 -3.0758 1.4377 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9410 -1.3866 -0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6996 3.1775 -0.1164 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4428 2.2411 0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1412 4.6277 -0.1021 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2768 -2.0220 -1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9013 -2.2914 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5236 -2.8838 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1679 -3.1395 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1313 -0.2464 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5482 0.8928 -0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9067 -0.2485 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5161 2.0277 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7408 2.0299 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0991 0.8886 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3040 3.3576 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7745 2.4501 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5784 1.2559 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5208 0.9595 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4113 0.3972 1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3566 3.7007 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1290 -1.0541 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2962 -0.1955 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1866 -0.7578 1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4823 4.7634 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9371 -2.2585 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6559 -3.5282 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5319 -3.4832 -1.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4580 -1.2879 -2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4308 -2.6481 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0283 -2.9499 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8281 -1.7337 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7092 -3.4499 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4107 -2.2699 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0530 -2.5272 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0912 -3.8942 1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5049 0.9185 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5487 -1.1192 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0779 2.9121 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1748 0.8559 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1953 4.0392 -0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6623 1.6128 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6836 0.6129 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4269 3.8591 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0163 -0.3867 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0410 -1.4129 2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8468 5.7845 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0431 -4.4362 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2806 -3.5232 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1364 -2.5702 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9190 -3.4683 -2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1987 -4.3490 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 28 1 0 0 0 0
2 29 1 0 0 0 0
3 28 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
5 43 1 0 0 0 0
6 18 1 0 0 0 0
6 19 2 0 0 0 0
7 18 2 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
14 17 2 0 0 0 0
14 40 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 25 1 0 0 0 0
21 44 1 0 0 0 0
22 26 2 0 0 0 0
22 45 1 0 0 0 0
23 27 2 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
24 28 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
29 30 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoate
4.2 InChl
InChI=1S/C23H24N4O3/c1-2-30-22(28)18-5-3-17(4-6-18)21-11-12-24-23(26-21)25-19-7-9-20(10-8-19)27-13-15-29-16-14-27/h3-12H,2,13-16H2,1H3,(H,24,25,26)
4.3 InChlKey
NPXWSRDMHQCNRM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC=C(C=C1)C2=NC(=NC=C2)NC3=CC=C(C=C3)N4CCOCC4
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
