3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
5.4371 1.8507 -0.4997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2498 1.4690 -0.1095 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0037 2.0100 0.6024 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0981 3.5329 0.2270 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4641 -0.7401 -0.0698 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1231 -3.0577 -0.0476 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5271 -4.8015 0.1140 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7549 -5.3173 -0.0294 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0618 1.7234 -0.7906 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8619 -0.3985 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3086 0.4204 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1390 0.3459 -1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0437 1.5840 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7703 0.8409 0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6017 0.7646 -1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1374 -2.1282 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5051 0.2654 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1980 -2.4856 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9385 -0.1726 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8238 2.9544 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2417 -1.4775 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4731 -3.8428 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0248 0.8218 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3172 3.1747 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7322 -4.3451 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8726 -4.3555 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0626 1.7729 1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0392 0.8393 -0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0989 2.6992 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0650 2.6326 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0623 3.4205 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4929 -1.2942 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7102 1.3267 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1732 -0.1713 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8844 -0.2976 -2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5272 1.2464 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4835 2.5292 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0214 1.4561 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4198 -0.0418 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2381 -0.1247 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7618 1.3429 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2884 3.8558 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6053 2.7560 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2742 -1.7961 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5817 3.3409 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6453 4.0288 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4708 -4.0437 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8863 -5.4509 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3429 -4.0026 1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2963 1.8031 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0678 0.1292 -1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9548 2.1823 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7184 -5.0216 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5115 -6.2972 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1437 3.4463 1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8132 4.2017 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5713 2.4516 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6027 3.5806 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 20 1 0 0 0 0
2 17 2 0 0 0 0
3 24 1 0 0 0 0
3 52 1 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 16 2 0 0 0 0
6 25 1 0 0 0 0
7 22 1 0 0 0 0
7 25 2 0 0 0 0
8 25 1 0 0 0 0
8 53 1 0 0 0 0
8 54 1 0 0 0 0
9 28 1 0 0 0 0
9 30 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 22 2 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 28 2 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7-one
4.2 InChl
InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26)
4.3 InChlKey
XDLYKKIQACFMJG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C=C(C(=O)N(C2=NC(=N1)N)C3CCC(CC3)OCCO)C4=CN=C(C=C4)OC
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
