3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 0 0 0 0 0 0999 V2000
1.2295 3.8210 -0.4150 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5520 -3.8668 1.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0720 -0.1524 0.5684 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3905 -0.2919 0.2691 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4197 -2.4275 -0.1641 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7099 -0.4717 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2186 -2.5528 -0.7258 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6387 0.6704 0.0711 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2568 1.7826 1.1085 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1078 1.2827 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2457 2.0056 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1359 1.7301 1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2704 2.4124 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0330 1.9661 -1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4122 1.6775 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1973 -0.9194 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0371 -2.2786 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1949 -2.9894 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4443 -1.0945 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 -2.9568 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8918 0.9344 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3572 1.3190 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5339 -3.1455 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5941 2.8249 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6214 -2.1370 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0501 3.1838 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9458 -1.2179 -1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3064 -2.1180 0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6404 -0.2615 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9553 -0.2802 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3159 -1.1803 0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0582 1.6279 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3869 0.8022 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0571 2.3015 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9743 1.5326 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4946 3.0564 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0752 1.6015 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2711 1.1153 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0135 2.7615 1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 2.2229 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1877 0.9437 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1062 2.6084 -2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2343 2.1100 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6675 0.6315 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1741 -0.5555 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0435 4.0688 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1804 -4.0637 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5037 -1.0765 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5642 1.2306 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2836 1.4885 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0193 -1.8313 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9727 0.7819 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6958 0.9885 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6324 -3.5667 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6224 -3.9840 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9616 3.3680 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3084 3.1535 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7087 2.6779 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1983 4.2629 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3541 2.8979 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4169 -1.2221 -2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0606 -2.8266 1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1607 0.4089 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8101 -1.2149 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6580 1.7819 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2904 0.1858 2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6425 3.1339 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 46 1 0 0 0 0
2 20 2 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
3 45 1 0 0 0 0
4 16 2 0 0 0 0
4 19 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 21 1 0 0 0 0
6 48 1 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
7 51 1 0 0 0 0
8 29 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 33 2 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 47 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 26 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 30 1 0 0 0 0
27 61 1 0 0 0 0
28 31 2 0 0 0 0
28 62 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
32 34 2 0 0 0 0
32 65 1 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(4-imidazol-1-ylphenyl)methyl]pyrimidine-5-carboxamide
4.2 InChl
InChI=1S/C25H33N7O2/c1-2-3-12-27-25-29-16-22(23(31-25)30-19-6-10-21(33)11-7-19)24(34)28-15-18-4-8-20(9-5-18)32-14-13-26-17-32/h4-5,8-9,13-14,16-17,19,21,33H,2-3,6-7,10-12,15H2,1H3,(H,28,34)(H2,27,29,30,31)
4.3 InChlKey
NPVXOWLPOFYACO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCNC1=NC=C(C(=N1)NC2CCC(CC2)O)C(=O)NCC3=CC=C(C=C3)N4C=CN=C4
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
