3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
4.2925 -2.5608 0.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5205 4.1077 1.3156 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1586 0.1183 0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0179 -0.2549 -0.7846 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8946 -1.5372 1.0577 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1340 -1.1400 -1.3140 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4061 1.1717 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7214 2.4674 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9137 1.3681 -1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3990 3.1075 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5835 2.0131 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8924 3.3125 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9723 -0.5887 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6688 -1.9611 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8744 -0.9640 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7241 -2.2068 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4326 -2.6978 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7658 -2.0908 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4349 -4.0187 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9620 -2.8047 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7613 -4.7326 0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9598 -4.1255 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2875 -0.4310 -1.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2119 -2.1722 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6153 0.7747 -0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8358 1.9269 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6992 0.7428 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1399 3.0469 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0035 1.8629 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2238 3.0149 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6816 5.2514 1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0018 0.8712 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7520 3.1830 -1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6619 2.3048 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3997 0.4085 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0811 2.0100 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2488 2.4767 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9263 4.0724 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5779 1.3181 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6358 2.2158 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3562 3.7115 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0391 4.0615 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8648 -0.1049 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1348 -0.6900 -1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6823 -2.9469 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7743 -1.0436 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3484 -4.5372 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8799 -4.7010 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7590 -5.7633 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1400 -1.1184 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0662 -0.1262 -2.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2405 -0.8887 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9889 1.9621 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3141 -0.1485 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4932 3.9079 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8488 1.8320 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7388 5.6571 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6512 5.0393 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0617 6.0253 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 30 1 0 0 0 0
2 31 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
3 43 1 0 0 0 0
4 13 2 0 0 0 0
4 15 1 0 0 0 0
5 13 1 0 0 0 0
5 16 2 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
6 52 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
19 21 2 0 0 0 0
19 47 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
27 54 1 0 0 0 0
28 30 2 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
29 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-(cyclohexylamino)pyrimidin-5-yl]-N-[(4-methoxyphenyl)methyl]benzamide
4.2 InChl
InChI=1S/C25H28N4O2/c1-31-23-12-10-18(11-13-23)15-26-24(30)20-7-5-6-19(14-20)21-16-27-25(28-17-21)29-22-8-3-2-4-9-22/h5-7,10-14,16-17,22H,2-4,8-9,15H2,1H3,(H,26,30)(H,27,28,29)
4.3 InChlKey
WERSCMKPNUMQEY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CNC(=O)C2=CC=CC(=C2)C3=CN=C(N=C3)NC4CCCCC4
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
