3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-0.4782 0.3485 1.5770 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8530 0.8984 0.4377 N 0 0 2 0 0 0 0 0 0 0 0 0
0.4549 -0.0892 -0.5383 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9120 0.0247 -0.2874 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3428 -1.4477 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7660 -1.6334 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7100 -0.6993 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2234 0.7468 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5705 0.1157 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4656 2.3124 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8476 -0.0793 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5510 1.1114 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4858 -1.2604 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9238 1.1211 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8587 -1.2506 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8790 2.3927 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7432 -2.5518 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5776 -0.0598 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8418 0.3486 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2737 -1.8313 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6614 -2.0622 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0814 -2.6737 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8049 -1.4206 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7164 -0.7748 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7835 -1.0077 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2824 1.0938 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9117 1.3666 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4204 2.6633 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4969 2.5097 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1882 2.9368 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2039 -0.4277 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4993 2.0399 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3842 -2.1613 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1814 2.7009 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 3.2058 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3349 2.2817 -1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0183 -2.5009 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2188 -2.7828 -0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4155 -3.3913 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6466 -0.0522 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide
4.2 InChl
InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)
4.3 InChlKey
INWLQCZOYSRPNW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2C
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
