3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
1.9354 0.7414 0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1739 2.8762 -0.2818 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2524 1.1591 0.3494 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3349 -1.6826 0.2760 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7498 0.1008 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0740 0.0405 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7675 0.5882 -1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4852 1.9125 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4396 1.3793 1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1445 1.9334 -1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3264 -1.2626 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5431 -3.1315 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5992 -0.9801 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9695 1.7057 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2655 1.1677 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1966 -0.0031 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8196 -0.2783 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4388 -0.8161 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6853 -1.3666 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3044 -1.9044 -1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9276 -2.1797 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5535 0.8461 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3073 -0.7442 1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8003 -0.2233 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2854 0.6898 -2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9729 -0.1542 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2220 2.9447 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9156 1.2740 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2410 2.1128 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9324 2.6976 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4196 2.2239 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7301 -1.2459 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4967 -1.9831 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2850 0.1618 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6162 -3.6657 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8860 -3.4537 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2833 -3.4488 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5022 0.0988 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3565 -1.3145 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9913 -1.1557 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5718 1.9659 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2922 1.5705 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6372 0.3466 1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9577 -0.6131 -2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1701 -1.5813 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4927 -2.5379 -1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6013 -3.0272 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 14 2 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
3 34 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 20 2 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-[4-[(dimethylamino)methyl]cyclohexyl]carbamate
4.2 InChl
InChI=1S/C17H26N2O2/c1-19(2)12-14-8-10-16(11-9-14)18-17(20)21-13-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,18,20)
4.3 InChlKey
IIPARBVGKWWKIH-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CC1CCC(CC1)NC(=O)OCC2=CC=CC=C2
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
