3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-2.1459 2.9716 0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0775 -4.0436 0.8136 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3356 2.9370 -0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2439 -1.7404 0.5922 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0274 0.6625 0.0315 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0280 -0.6698 0.2049 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6199 -1.6283 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5765 -1.7409 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1619 -2.9079 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9194 -1.7041 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5926 -1.7503 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5749 -2.9580 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4105 -4.0194 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4919 -2.8155 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7020 -0.5030 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3619 -0.6478 -1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7373 -3.9730 -0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7886 1.7620 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7776 2.9635 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1563 1.7265 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7279 0.4705 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 3.0428 -1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0751 2.8752 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9868 2.9457 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 3.0340 -1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4573 2.8662 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1484 2.8446 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8476 -2.4100 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7378 -0.6596 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6074 -1.6866 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4577 -2.7174 -0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7897 -0.8871 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1707 -0.8946 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1620 -4.9287 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5200 -2.8074 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 -0.6922 -1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5062 0.3411 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0834 -0.7591 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1818 -4.8373 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7480 2.6214 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7968 0.3424 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9065 3.1123 -2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3317 2.8135 2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5407 3.0958 -2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0611 2.7957 1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0216 3.7198 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9790 1.9060 1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1920 2.8395 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 12 2 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 15 1 0 0 0 0
5 18 2 0 0 0 0
6 15 2 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 16 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 33 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
14 17 2 0 0 0 0
14 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 25 1 0 0 0 0
22 42 1 0 0 0 0
23 26 2 0 0 0 0
23 43 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-(4-methoxyphenoxy)pyrimidin-2-yl]-N-propylbenzamide
4.2 InChl
InChI=1S/C21H21N3O3/c1-3-12-23-21(25)16-6-4-5-15(14-16)20-22-13-11-19(24-20)27-18-9-7-17(26-2)8-10-18/h4-11,13-14H,3,12H2,1-2H3,(H,23,25)
4.3 InChlKey
QEDKZBYXUXLFNA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCNC(=O)C1=CC=CC(=C1)C2=NC=CC(=N2)OC3=CC=C(C=C3)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
