3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
-5.1845 -2.7190 0.0551 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.5666 3.0583 -0.0821 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2021 -3.4341 0.4683 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3100 1.3470 -1.6703 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5613 1.1127 -0.3856 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6026 -2.8880 -0.4609 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3127 -0.3415 0.1519 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 -1.6135 -0.1553 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 -4.0077 -0.4048 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1762 3.2876 -0.7428 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9739 0.7518 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3116 2.3179 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7708 1.9748 -0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1960 3.4571 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5804 0.1159 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8642 -1.1902 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2780 0.3874 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8856 -2.1841 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6031 -1.8921 -0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2995 -0.6064 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7979 -2.8340 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0006 -3.7014 1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8847 0.8467 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6876 -1.5984 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3493 2.0940 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4749 -2.7304 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9775 0.7825 1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7991 -3.9190 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9120 3.2624 0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5405 1.9508 2.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2945 2.2027 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0076 3.1907 2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1852 3.5195 -1.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3652 0.3906 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0990 -0.0382 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2649 2.6370 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5457 2.0928 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8401 1.7403 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4914 2.2896 -2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9061 3.7804 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0996 4.3203 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8519 -1.4441 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0250 1.3773 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3318 -0.3450 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9614 -3.8381 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9498 -3.5630 2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2770 -4.7417 2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6359 -3.0524 2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1945 -0.2665 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6069 -0.1705 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2246 4.2498 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3214 -4.8690 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8371 1.8953 3.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6615 4.1006 2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1893 3.9116 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8584 3.1272 -2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1028 3.0134 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3631 4.5948 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 31 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
6 45 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 49 1 0 0 0 0
8 21 1 0 0 0 0
8 24 2 0 0 0 0
9 21 2 0 0 0 0
9 28 1 0 0 0 0
10 31 1 0 0 0 0
10 33 1 0 0 0 0
10 55 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 20 2 0 0 0 0
17 43 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 44 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 27 2 0 0 0 0
24 26 1 0 0 0 0
25 29 2 0 0 0 0
25 31 1 0 0 0 0
26 28 2 0 0 0 0
27 30 1 0 0 0 0
27 50 1 0 0 0 0
28 52 1 0 0 0 0
29 32 1 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
30 53 1 0 0 0 0
32 54 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
4.2 InChl
InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
4.3 InChlKey
UYJNQQDJUOUFQJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCOCC4)OC
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
