3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-6.6964 -3.3884 -0.1597 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7793 1.6489 0.4276 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6816 0.1946 -0.8103 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5904 -1.8017 -1.1409 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3310 -0.6202 0.2589 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7752 2.5293 -0.4913 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2348 0.3637 0.4167 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2582 3.5041 -0.2579 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8657 0.0289 1.5057 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6982 -1.0705 0.3587 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3242 -1.2633 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7758 -2.4690 0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8730 -2.6598 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9833 0.7219 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5355 1.0228 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0812 2.2218 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5573 0.1226 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9189 1.5689 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4843 1.8615 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4090 0.8484 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7578 1.1616 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9558 3.1614 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 2.4926 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2706 -0.4077 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2189 -1.3997 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7886 -1.9811 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9273 -2.2798 -1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3979 -1.5587 2.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4414 -0.5597 2.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3889 -1.9932 -2.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2545 -0.3514 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0425 -0.5142 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4168 -1.2530 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7441 -2.6345 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9837 -2.6948 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5981 -3.1764 -2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9089 -2.6390 -1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6244 -1.3218 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7645 3.0000 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7856 -0.8442 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1001 -0.1905 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2975 4.0051 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1659 2.7957 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5185 -2.7824 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6233 -1.7768 -0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9468 -3.3593 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8235 -2.0016 3.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1010 -0.1958 3.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7249 -2.4725 -3.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3604 -0.9177 -2.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4080 -2.3563 -2.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 14 2 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 25 1 0 0 0 0
4 27 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 38 1 0 0 0 0
6 16 2 0 0 0 0
6 18 1 0 0 0 0
7 17 1 0 0 0 0
7 18 2 0 0 0 0
8 22 2 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 29 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 30 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[5-(3-ethoxypyridin-2-yl)oxypyridin-3-yl]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide
4.2 InChl
InChI=1S/C21H21N5O4/c1-2-29-18-4-3-6-23-21(18)30-17-8-14(9-22-12-17)19-24-10-15(11-25-19)20(27)26-16-5-7-28-13-16/h3-4,6,8-12,16H,2,5,7,13H2,1H3,(H,26,27)/t16-/m0/s1
4.3 InChlKey
UKBQFBRPXKGJPY-INIZCTEOSA-N
4.4 Canonical SMILES
CCOC1=C(N=CC=C1)OC2=CN=CC(=C2)C3=NC=C(C=N3)C(=O)NC4CCOC4
4.5 lsomeric SMILES
CCOC1=C(N=CC=C1)OC2=CN=CC(=C2)C3=NC=C(C=N3)C(=O)N[C@H]4CCOC4
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
