3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 0 0 0 0 0 0999 V2000
-3.3035 0.3245 -1.2564 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4669 2.6753 3.0314 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6517 1.8241 1.9604 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3061 0.6820 -0.1583 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6278 -2.6052 -0.4297 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8272 -0.8409 0.7129 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7113 -3.9691 1.3233 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8248 1.6733 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3678 3.0816 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3521 1.5908 -1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0632 3.5891 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0442 2.1008 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5817 3.5076 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0591 0.0700 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5531 -2.4130 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3485 -3.5433 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6903 -1.6586 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6826 -3.9923 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4769 -3.2754 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0328 -1.9340 -1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6481 -1.5841 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8432 -5.5253 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6572 -2.5034 2.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 -3.3268 2.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7830 -0.6642 -1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8543 -6.2499 -1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1634 -0.7024 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0847 0.5286 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0554 -7.7562 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1672 1.6786 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8590 0.4747 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7801 1.7057 -0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8887 2.8997 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1258 3.3122 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3534 3.6742 -1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8245 4.4939 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0521 4.8559 -1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2876 5.2658 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6585 2.5357 1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4110 1.4475 -2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2818 3.1066 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5896 3.7716 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6898 2.1925 -2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6664 0.5583 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7331 3.0016 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7656 4.6266 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8488 1.4202 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1293 2.1024 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9235 4.2143 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0447 3.8137 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8353 0.4703 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5612 -0.9334 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4393 -3.5391 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9301 -3.6967 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6087 -2.6116 -2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1310 -1.7144 -2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6339 -0.9620 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8692 -5.7807 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7121 -5.8717 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4882 -2.5396 2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5199 -3.9880 3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9792 -5.9016 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8220 -6.0299 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7256 -1.6216 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 0.5732 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3406 -8.2540 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0650 -8.0272 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9049 -8.1420 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9406 0.4368 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2258 2.6364 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1794 3.3712 -2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0129 4.8500 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4120 5.4575 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8287 6.1879 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1469 2.1500 3.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 39 1 0 0 0 0
2 75 1 0 0 0 0
3 39 2 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
4 51 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
6 52 1 0 0 0 0
7 16 2 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 40 1 0 0 0 0
9 11 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
10 12 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 13 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
18 22 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
22 26 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 24 2 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 31 1 0 0 0 0
27 64 1 0 0 0 0
28 32 2 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
31 69 1 0 0 0 0
32 70 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
34 36 2 0 0 0 0
34 39 1 0 0 0 0
35 37 1 0 0 0 0
35 71 1 0 0 0 0
36 38 1 0 0 0 0
36 72 1 0 0 0 0
37 38 2 0 0 0 0
37 73 1 0 0 0 0
38 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
4.2 InChl
InChI=1S/C32H36N4O3/c1-2-3-13-30-35-28-19-18-25(34-32(39)33-24-9-5-4-6-10-24)20-29(28)36(30)21-22-14-16-23(17-15-22)26-11-7-8-12-27(26)31(37)38/h7-8,11-12,14-20,24H,2-6,9-10,13,21H2,1H3,(H,37,38)(H2,33,34,39)
4.3 InChlKey
OLQFKFSAJNUOPT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2)NC(=O)NC5CCCCC5
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
