3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 0 0 0 0 0 0999 V2000
-3.9854 2.3997 0.0539 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8017 0.9258 -0.9970 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3960 0.7225 -0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7873 -1.0488 -0.0416 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5686 0.0559 -0.0435 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9116 1.6720 0.1755 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4627 -3.3452 -0.0604 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8076 -2.7679 -0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9596 -0.6917 -0.0455 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2903 1.6368 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2997 2.5616 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3058 2.6017 -1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3389 3.6656 0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5739 3.8547 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0912 -0.6664 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6990 1.2013 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1376 -1.5806 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8092 0.1882 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5497 -1.1352 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7428 -2.9169 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6083 1.3810 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5023 -0.1487 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5906 -2.2283 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1996 0.6867 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0482 1.7756 -0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9100 0.3002 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5467 -2.3698 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3771 -0.6782 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8292 0.8738 1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0138 -2.0425 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3921 -2.0686 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1457 -0.0430 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1922 -2.7713 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3201 1.1287 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9596 2.0472 2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2712 3.0034 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3037 2.8773 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7971 2.1591 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6954 3.3441 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4982 4.5889 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1898 4.7422 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3738 3.9982 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4608 -3.7311 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1662 2.1256 0.0029 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0324 1.3849 -1.6053 H 1 0 0 0 0 0 0 0 0 0 0 0
6.1521 0.4206 1.9430 H 1 0 0 0 0 0 0 0 0 0 0 0
6.5508 -1.2017 1.3723 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4571 -2.8305 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6109 -1.8351 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5353 -2.8801 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0640 2.8078 -1.3661 H 1 0 0 0 0 0 0 0 0 0 0 0
7.4390 1.1428 -1.8065 H 1 0 0 0 0 0 0 0 0 0 0 0
8.3268 -0.3773 -0.0745 H 1 0 0 0 0 0 0 0 0 0 0 0
8.5629 0.2421 1.5591 H 1 0 0 0 0 0 0 0 0 0 0 0
8.8627 1.9343 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9138 -3.7778 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1369 1.9167 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1230 0.6334 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6955 0.2133 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3279 -2.6207 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0480 1.0376 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1994 -3.8564 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 24 2 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 15 2 0 0 0 0
4 27 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
5 28 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
6 55 1 0 0 0 0
7 20 1 0 0 0 0
7 27 2 0 0 0 0
8 27 1 0 0 0 0
8 30 1 0 0 0 0
8 56 1 0 0 0 0
9 30 2 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 19 2 0 0 0 0
18 24 1 0 0 0 0
19 23 1 0 0 0 0
20 43 1 0 0 0 0
21 25 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 26 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 29 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 33 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
M ISO 8 44 2 45 2 46 2 47 2 51 2 52 2 53 2 54 2
4. 国际命名与标识
4.1 IUPAC Name
6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)pyridin-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one
4.2 InChl
InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)/i9D2,10D2,11D2,12D2
4.3 InChlKey
AHJRHEGDXFFMBM-PMCMNDOISA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1)([2H])[2H])([2H])[2H])C2=CN=C(C=C2)NC3=NC=C4C(=C(C(=O)N(C4=N3)C5CCCC5)C(=O)C)C)([2H])[2H])[2H]
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
