3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 0 0 0 0 0 0999 V2000
1.2947 0.7607 -2.2237 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1494 2.5153 -0.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1783 1.8416 0.9916 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3871 1.2288 1.3253 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1522 -0.2051 0.8565 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9473 4.4752 -1.4962 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9326 -1.7349 0.3125 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4706 -3.7965 -0.8391 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6603 -3.2289 -0.2240 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4711 -0.2070 -0.7537 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9483 1.4164 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1573 0.6671 1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1795 3.7584 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8379 3.2765 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9732 2.5672 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6127 -1.4283 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 0.1713 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1660 -0.7836 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6805 -2.2746 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2695 -1.9335 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6087 -0.4803 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1684 -3.4505 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2060 0.2098 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3808 -0.9064 1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2863 -2.9053 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3477 0.0476 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5755 0.4739 -0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7503 -0.6426 1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7679 0.3212 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3298 1.0729 1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6452 -2.3778 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8017 0.0319 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7016 1.2973 1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4589 0.7703 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5829 -0.5481 -1.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1766 0.7697 -0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8128 0.0619 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6653 1.3819 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9701 4.4290 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9645 2.6592 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2017 4.1263 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8770 2.9045 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2865 1.8872 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4148 -2.6416 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4238 5.2908 -1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8116 4.8270 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5109 -4.1730 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9326 -1.4455 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0391 1.0161 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3350 -0.9883 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9349 -4.1077 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7351 1.4871 2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6754 -1.4019 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4529 -2.2290 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6361 -2.8317 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1794 1.8826 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5297 0.9388 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0733 0.2467 -2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9320 -1.1026 -2.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3432 -1.2394 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
4 17 2 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 13 1 0 0 0 0
6 45 1 0 0 0 0
6 46 1 0 0 0 0
7 16 2 0 0 0 0
7 25 1 0 0 0 0
8 22 1 0 0 0 0
8 25 2 0 0 0 0
9 25 1 0 0 0 0
9 31 1 0 0 0 0
9 51 1 0 0 0 0
10 29 1 0 0 0 0
10 32 2 0 0 0 0
11 12 1 0 0 0 0
11 36 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 15 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 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 47 1 0 0 0 0
23 27 1 0 0 0 0
24 28 2 0 0 0 0
24 48 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
29 30 2 0 0 0 0
30 33 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
33 34 2 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
4.2 InChl
InChI=1S/C25H25ClN6O3/c1-14-4-3-5-21(30-14)15-6-7-18(20(26)9-15)19-8-16-10-29-25(28-2)31-23(16)32(24(19)33)11-22-34-12-17(27)13-35-22/h3-10,17,22H,11-13,27H2,1-2H3,(H,28,29,31)
4.3 InChlKey
ZBCMHWUFWQFPLV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=CC=C1)C2=CC(=C(C=C2)C3=CC4=CN=C(N=C4N(C3=O)CC5OCC(CO5)N)NC)Cl
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
