3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 0 0 0 0 0 0999 V2000
-3.8164 2.4816 -0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6921 1.1206 -1.0507 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3072 0.7308 -0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3354 2.1905 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7835 -1.1143 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5659 -3.3765 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7290 -2.9063 0.0159 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9769 -0.8865 -0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1598 1.5922 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1333 2.5407 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1225 2.5328 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1192 3.5898 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3356 3.7596 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7188 -0.2507 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0679 -0.6712 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5863 1.2706 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9175 0.5957 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8977 0.6276 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1559 -1.5353 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2417 1.3581 -1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2225 1.3889 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7428 0.3105 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5456 -1.0244 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3924 -0.9859 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8245 -2.8886 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3424 -2.3755 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6362 -2.0688 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6052 -2.4451 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1086 0.8745 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1922 -0.2940 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9679 -2.2383 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1110 -3.0212 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7371 1.1180 1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2145 1.0391 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8234 2.0292 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0845 3.0320 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1041 2.8478 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6297 2.0496 -2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8978 3.2238 0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2385 4.5308 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9079 4.6711 -0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6212 3.8479 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5217 -1.0021 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9012 -0.0487 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0968 1.3145 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0753 1.3490 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8674 0.0057 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0864 0.6596 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3273 1.9992 -2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2941 2.0522 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0664 0.6918 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5806 2.8770 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5799 -3.6681 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2536 -2.9669 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6173 -2.7047 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5254 -2.6947 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6367 -1.6289 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1562 0.7907 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0674 -4.1055 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7877 -3.9200 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9963 2.1762 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0481 0.8609 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6341 0.5007 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 29 2 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
4 52 1 0 0 0 0
5 15 2 0 0 0 0
5 28 1 0 0 0 0
6 25 1 0 0 0 0
6 28 2 0 0 0 0
7 28 1 0 0 0 0
7 31 1 0 0 0 0
7 60 1 0 0 0 0
8 30 1 0 0 0 0
8 31 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 23 1 0 0 0 0
19 25 2 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 2 0 0 0 0
22 29 1 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 30 2 0 0 0 0
25 53 1 0 0 0 0
26 32 2 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
29 33 1 0 0 0 0
30 58 1 0 0 0 0
31 32 1 0 0 0 0
32 59 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperidin-4-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one
4.2 InChl
InChI=1S/C25H30N6O2/c1-15-20-14-28-25(29-21-8-7-18(13-27-21)17-9-11-26-12-10-17)30-23(20)31(19-5-3-4-6-19)24(33)22(15)16(2)32/h7-8,13-14,17,19,26H,3-6,9-12H2,1-2H3,(H,27,28,29,30)
4.3 InChlKey
SGJLSPUSUBJWHO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)C4CCNCC4)C5CCCC5)C(=O)C
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
