3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 0 0 0 0 0 0999 V2000
-2.3269 2.3936 -0.8274 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.4460 -1.2562 -2.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8890 2.0098 -0.8103 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7356 -1.2627 1.3276 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7157 -1.2871 0.1782 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6116 -1.2996 -0.9959 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8674 -0.4160 2.4161 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7748 -0.2408 -0.5126 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9077 1.8157 1.0216 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3479 -0.1905 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8547 -0.0287 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9477 0.4827 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2790 1.4376 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4355 1.9320 -1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9469 -1.6630 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4438 -1.8634 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3465 3.3951 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3797 -0.9754 1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3902 -1.0038 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 -0.4259 1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5474 -0.1527 2.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3996 -0.4062 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6657 -0.1326 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7561 -1.0261 -1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3075 -1.9055 -2.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8438 -0.1097 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1235 -0.8819 -2.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3546 1.1205 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7086 -1.1101 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5949 0.3499 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7301 1.3502 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0841 -0.8803 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0215 0.5874 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5780 1.5974 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1045 -0.0227 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6609 0.9874 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9676 -0.9182 -1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8369 0.3299 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4116 -0.6221 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1277 -0.4144 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3599 -0.0747 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8594 0.4974 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8399 2.0088 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3689 1.4857 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1728 2.3430 -1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9052 2.5282 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4576 -2.1966 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2821 -2.1248 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0999 -1.4757 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2325 -2.9396 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4365 3.4489 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8990 4.0393 -0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1000 3.8072 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2280 -1.0747 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1354 0.2988 3.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1091 0.3103 2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9395 -2.7281 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5753 -2.3522 -2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4872 -0.0665 -3.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9146 -0.4370 -2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -1.3496 -3.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3287 -2.0757 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1257 2.3095 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7424 -1.6711 0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9858 2.2682 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7288 1.1692 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6782 -1.4514 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5223 -0.3375 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3675 -1.6635 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 24 2 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
3 17 1 0 0 0 0
4 16 1 0 0 0 0
4 18 1 0 0 0 0
4 54 1 0 0 0 0
5 18 1 0 0 0 0
5 19 2 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 18 2 0 0 0 0
7 21 1 0 0 0 0
8 33 2 0 0 0 0
8 35 1 0 0 0 0
9 34 2 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 55 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
23 56 1 0 0 0 0
25 27 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 31 1 0 0 0 0
29 32 2 0 0 0 0
29 62 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
33 34 1 0 0 0 0
34 65 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-7-one
4.2 InChl
InChI=1S/C28H32ClN7O/c1-4-36-26-21(16-32-28(34-26)31-10-7-19-8-11-35(3)12-9-19)13-23(27(36)37)22-6-5-20(14-24(22)29)25-17-30-15-18(2)33-25/h5-6,13-17,19H,4,7-12H2,1-3H3,(H,31,32,34)
4.3 InChlKey
RYCBSFIKWACFBY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=C(C=C3)C4=NC(=CN=C4)C)Cl)NCCC5CCN(CC5)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
