3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 0 0 0 0 0 0999 V2000
0.4267 1.3113 -1.8227 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5828 -0.3656 -0.1850 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3209 1.0187 -0.3573 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6005 1.2465 0.1622 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9786 -0.0753 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1388 2.0716 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2955 -0.8615 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1943 1.3202 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8798 -0.8282 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6290 1.7370 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8167 3.4229 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1312 1.8342 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3218 3.5172 1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8090 3.1912 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4254 -0.0615 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3681 2.0341 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0627 0.7060 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0512 -1.0487 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8430 -2.2477 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1909 -2.1107 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2305 -3.4986 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9264 -3.2247 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9658 -4.6127 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3138 -4.4758 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6871 0.0486 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8989 2.1409 -1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5694 -1.1073 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1726 -1.8124 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3065 1.9433 -0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3792 1.2494 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9974 -0.6926 -1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9532 -1.9040 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2042 2.4360 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8283 0.7310 -1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7366 3.6114 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2865 4.2203 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6885 1.0387 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2154 1.6740 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1417 4.5271 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7534 2.8291 1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3866 3.9708 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1211 3.2015 2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2336 0.0640 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3603 -0.6251 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5338 2.9953 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1286 2.2559 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6566 0.6244 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3515 1.7508 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6448 -0.3803 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7494 -1.3762 1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7035 -1.1593 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8153 -3.6263 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9775 -3.1194 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4898 -5.5874 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8869 -5.3436 -0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 6 1 0 0 0 0
3 17 1 0 0 0 0
3 47 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 48 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 15 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 16 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 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 45 1 0 0 0 0
16 46 1 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
21 23 2 0 0 0 0
21 52 1 0 0 0 0
22 24 2 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzyl-3-cyclohexyl-1-(piperidin-4-ylmethyl)urea
4.2 InChl
InChI=1S/C20H31N3O/c24-20(22-19-9-5-2-6-10-19)23(15-17-7-3-1-4-8-17)16-18-11-13-21-14-12-18/h1,3-4,7-8,18-19,21H,2,5-6,9-16H2,(H,22,24)
4.3 InChlKey
LNOPAJNGRAPFKZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)NC(=O)N(CC2CCNCC2)CC3=CC=CC=C3
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
