3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
-4.6535 2.3903 -0.0908 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0629 0.6971 -0.0299 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9390 -0.1681 0.0394 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3085 1.4202 -0.1087 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4807 -1.1196 0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0523 -2.8948 0.0992 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2360 -3.4036 0.1009 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9344 0.9834 -0.0722 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9477 1.5995 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9608 2.5823 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9395 2.5057 -1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9838 3.6550 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1998 3.7733 -0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7692 -0.6996 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3695 1.1916 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2590 0.7755 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5498 0.1231 -1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7698 1.0086 1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0511 0.3762 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8284 -1.5943 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4780 0.1821 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2031 -1.1271 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7173 -0.8501 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7421 1.6917 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5011 -2.9404 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2883 -2.4521 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 -0.2588 0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6209 -2.1212 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 -2.2099 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3779 -0.9386 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4031 -2.8011 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8316 0.6237 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9854 1.0774 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6381 2.1097 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9325 3.0425 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9301 2.7742 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4257 2.0165 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0449 3.3318 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1397 4.6063 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8041 4.6570 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2447 3.8814 -1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7488 1.7311 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9253 0.3864 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4156 -0.7038 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0618 1.0038 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9579 1.7885 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2643 0.0930 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5543 -0.5599 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4492 0.6843 -2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9924 -1.8732 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1366 2.0338 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3116 0.8087 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9311 2.4960 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2654 -3.7115 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6329 0.7308 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4864 -2.6049 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1304 -3.9019 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5448 -0.4610 1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3416 -3.7919 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
4 24 1 0 0 0 0
5 14 2 0 0 0 0
5 26 1 0 0 0 0
6 26 1 0 0 0 0
6 29 1 0 0 0 0
6 57 1 0 0 0 0
7 25 1 0 0 0 0
7 26 2 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 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 25 2 0 0 0 0
21 22 2 0 0 0 0
21 32 1 0 0 0 0
22 50 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
27 30 1 0 0 0 0
27 55 1 0 0 0 0
28 31 2 0 0 0 0
28 56 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
4.2 InChl
InChI=1S/C24H27N7O/c1-29-10-12-30(13-11-29)20-8-6-19(7-9-20)27-24-26-16-18-14-17(15-25)23(32)31(22(18)28-24)21-4-2-3-5-21/h6-9,14,16,21H,2-5,10-13H2,1H3,(H,26,27,28)
4.3 InChlKey
VADOZMZXXRBXNY-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C4C=C(C(=O)N(C4=N3)C5CCCC5)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
