3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
-0.2465 0.2117 -2.6574 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9718 -0.2265 3.0596 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2528 1.7874 -1.0257 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7964 -0.1561 0.6815 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6090 -1.9945 -2.8349 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9419 -0.3230 1.8806 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7035 1.7617 1.9535 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2591 2.5155 -1.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6202 2.4409 -1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8309 3.9691 -1.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6661 3.2756 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8798 4.8013 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2469 4.7201 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4209 0.6879 -1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4601 0.1475 -0.5625 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6230 -2.0605 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1837 -1.0547 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5848 -0.6420 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2160 -1.5665 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3908 -1.4904 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6738 -3.6171 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4971 -1.6887 1.7876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0367 -1.3821 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4484 -0.3641 1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3522 -1.8444 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7640 -0.8265 1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4398 0.0008 1.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1146 -2.2914 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9374 -0.9596 -2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8360 0.4776 1.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7919 -3.3799 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5185 -3.1807 -2.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3313 1.7595 1.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0392 0.4923 1.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 2.0410 -2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8756 1.4012 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3934 2.8092 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4988 4.4255 -2.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1819 4.0062 -2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6814 3.2557 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0100 2.8319 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1067 4.4575 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6490 5.8467 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9949 5.2093 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2254 5.2704 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0213 2.1084 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1942 0.9478 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4332 -1.8290 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9372 -1.8059 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3926 -0.3941 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7071 -3.9831 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1520 -4.0747 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2026 -3.9884 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5141 -2.0874 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5892 -0.6024 1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0785 -2.1043 2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4108 -1.6936 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1718 0.2661 2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6750 -2.4292 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3975 -0.5683 2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5673 -2.4656 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0398 -0.0201 -2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7561 -4.3525 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0655 -3.9973 -2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9497 -1.3335 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7715 2.6825 2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0457 0.1007 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 27 2 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
3 46 1 0 0 0 0
4 15 1 0 0 0 0
4 18 1 0 0 0 0
4 27 1 0 0 0 0
5 29 1 0 0 0 0
5 32 2 0 0 0 0
6 30 1 0 0 0 0
6 34 1 0 0 0 0
6 65 1 0 0 0 0
7 33 1 0 0 0 0
7 34 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
15 17 1 0 0 0 0
15 47 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
17 28 1 0 0 0 0
17 29 2 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 25 1 0 0 0 0
23 57 1 0 0 0 0
24 26 2 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
27 30 1 0 0 0 0
28 31 2 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
30 33 2 0 0 0 0
31 32 1 0 0 0 0
31 63 1 0 0 0 0
32 64 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
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
4.2 InChl
InChI=1S/C27H33N5O2/c1-27(2,3)20-11-13-22(14-12-20)32(26(34)23-17-29-18-30-23)24(19-8-7-15-28-16-19)25(33)31-21-9-5-4-6-10-21/h7-8,11-18,21,24H,4-6,9-10H2,1-3H3,(H,29,30)(H,31,33)
4.3 InChlKey
MUNFBYOTGGMQOS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC3CCCCC3)C(=O)C4=CN=CN4
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
