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
2.0764 3.3362 -2.1189 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.0393 -0.1864 -0.0522 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2122 -0.3052 0.5682 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2201 -0.3364 -0.5992 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5240 -1.7377 -1.3443 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8969 -1.3321 -0.1310 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5031 -3.0987 0.1956 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1988 -0.8779 -0.1033 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2540 3.2799 -0.7137 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3563 1.1438 1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2921 2.3287 2.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0892 1.9086 2.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1544 -0.2347 1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9592 -0.7925 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4248 -1.7404 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9291 -0.8140 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2614 -2.1811 -1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9176 -2.2553 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2455 0.9980 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8113 0.6556 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1488 -3.5998 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8328 2.0420 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3159 1.5089 -1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1477 -1.8158 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4744 -3.9676 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2170 0.5145 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2106 1.1248 -1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2421 1.2852 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2744 2.4982 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2149 2.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7139 1.2566 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0977 2.1649 2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3910 3.2340 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9191 2.5318 2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2099 1.4542 3.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8004 -0.2074 2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6773 -0.8822 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9443 -2.9217 -1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8258 0.2596 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1977 1.5651 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7779 -0.7597 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3557 -4.3329 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8753 2.2646 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2637 2.9771 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8413 1.6672 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6699 2.3803 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3419 1.7958 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0327 0.7351 -2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9469 0.0347 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7545 -5.0025 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1009 -1.2804 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4125 0.5664 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0425 0.8424 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9909 3.2969 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 19 1 0 0 0 0
2 49 1 0 0 0 0
3 14 2 0 0 0 0
3 16 1 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
4 41 1 0 0 0 0
5 16 2 0 0 0 0
5 17 1 0 0 0 0
6 18 2 0 0 0 0
6 24 1 0 0 0 0
7 24 2 0 0 0 0
7 25 1 0 0 0 0
8 24 1 0 0 0 0
8 26 1 0 0 0 0
8 51 1 0 0 0 0
9 29 2 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
25 50 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 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
1-[[5-[2-[(2-chloropyridin-4-yl)amino]pyrimidin-4-yl]-4-(cyclopropylmethyl)pyrimidin-2-yl]amino]-2-methylpropan-2-ol
4.2 InChl
InChI=1S/C21H24ClN7O/c1-21(2,30)12-26-19-25-11-15(17(29-19)9-13-3-4-13)16-6-8-24-20(28-16)27-14-5-7-23-18(22)10-14/h5-8,10-11,13,30H,3-4,9,12H2,1-2H3,(H,25,26,29)(H,23,24,27,28)
4.3 InChlKey
AWNXKZVIZARMME-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(CNC1=NC=C(C(=N1)CC2CC2)C3=NC(=NC=C3)NC4=CC(=NC=C4)Cl)O
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
