3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-2.6240 -1.2069 0.9934 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9600 -1.0058 1.0641 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.3428 0.5254 0.1235 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4876 0.1699 -0.6625 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7587 -0.3442 -1.3216 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5168 0.4622 -0.2426 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7902 -0.6542 0.2144 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2447 -0.1146 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9038 0.1357 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0269 -1.8346 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6623 -2.1454 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5296 1.9653 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1705 0.3098 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3699 2.7035 0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4994 -0.2578 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7787 -0.4692 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8034 0.1431 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0566 1.6176 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0902 -0.0779 -2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5608 0.1165 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2225 -1.5802 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7075 -0.6484 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0118 0.9480 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3960 0.9975 1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7090 -0.1120 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4321 -2.4582 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0816 -2.0737 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5665 -2.3911 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0347 -3.0441 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5168 2.3820 -0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9408 2.1533 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4671 -0.0907 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2815 1.2931 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9449 2.6477 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3898 2.3068 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4348 3.7636 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3361 1.2870 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2963 0.9685 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1105 -0.3707 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6668 -1.5369 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7479 -0.4049 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4679 0.0311 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3864 1.7694 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8392 1.9973 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1570 2.2180 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
3 37 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 38 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propylurea
4.2 InChl
InChI=1S/C14H27N3O/c1-3-6-15-14(18)16-9-13-8-12-5-7-17(13)10-11(12)4-2/h11-13H,3-10H2,1-2H3,(H2,15,16,18)/t11-,12-,13+/m0/s1
4.3 InChlKey
QHKAUDPDEZEYSK-RWMBFGLXSA-N
4.4 Canonical SMILES
CCCNC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CC
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
