3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
-0.8024 -5.8973 -1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0046 2.7223 -0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4108 0.9316 0.1847 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1239 0.2792 0.5983 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9968 -3.2335 -0.1929 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1311 0.6795 0.5739 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4494 -1.3856 -0.0772 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4225 0.8253 0.3140 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7799 2.0450 -0.1806 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0765 2.2842 -0.0474 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2197 -4.2107 0.5983 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9196 -1.0578 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8123 -1.8545 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3088 -1.6150 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2134 -3.5815 -1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2454 -0.6965 1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6697 0.3035 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7617 -5.6237 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7910 1.2782 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7120 -5.0129 -1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3230 -3.9495 2.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5701 -0.0569 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2777 1.4061 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1266 3.5410 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9036 0.4810 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7650 2.9760 -1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6054 4.9553 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1188 3.5277 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1076 1.7819 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9914 -0.2985 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3996 2.3033 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2835 0.2227 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4875 1.5236 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9960 1.4222 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4466 1.9126 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0229 1.0716 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8299 -4.1641 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6727 -1.7211 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3294 -2.6028 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2611 -3.4827 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9396 -2.9115 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9867 -0.6873 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2763 -1.0554 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1081 -6.3714 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7655 -5.7631 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6749 1.7061 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7228 2.0938 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7133 -5.1280 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7694 -5.3040 -2.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1997 -4.7267 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1287 -2.9888 2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3677 -3.9273 2.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4378 3.7153 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3736 2.0816 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0006 2.7213 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4100 5.6451 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1048 5.3449 0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8566 4.9595 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8317 4.3553 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6016 3.6430 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7296 2.6241 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2819 2.4113 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8631 -1.3122 0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5446 3.3179 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0733 -0.4403 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8514 2.9992 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8943 3.2117 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0208 2.8368 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4842 1.3594 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4670 0.1365 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9839 1.6096 -1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0674 0.8214 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 23 2 0 0 0 0
4 34 2 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
6 23 1 0 0 0 0
7 13 2 0 0 0 0
7 22 1 0 0 0 0
8 17 1 0 0 0 0
8 22 2 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
9 66 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
10 67 1 0 0 0 0
11 18 1 0 0 0 0
11 21 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 20 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 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
21 52 1 0 0 0 0
22 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 31 1 0 0 0 0
29 62 1 0 0 0 0
30 32 2 0 0 0 0
30 63 1 0 0 0 0
31 33 2 0 0 0 0
31 64 1 0 0 0 0
32 33 1 0 0 0 0
32 65 1 0 0 0 0
35 36 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
4.2 InChl
InChI=1S/C26H36N6O4/c1-6-27-24(33)28-19-9-7-18(8-10-19)22-29-21-15-31(25(34)36-26(3,4)5)12-11-20(21)23(30-22)32-13-14-35-16-17(32)2/h7-10,17H,6,11-16H2,1-5H3,(H2,27,28,33)/t17-/m0/s1
4.3 InChlKey
NLPOHPJVDDEGHU-KRWDZBQOSA-N
4.4 Canonical SMILES
CCNC(=O)NC1=CC=C(C=C1)C2=NC3=C(CCN(C3)C(=O)OC(C)(C)C)C(=N2)N4CCOCC4C
4.5 lsomeric SMILES
CCNC(=O)NC1=CC=C(C=C1)C2=NC3=C(CCN(C3)C(=O)OC(C)(C)C)C(=N2)N4CCOC[C@@H]4C
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
