3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-0.5917 0.3783 -1.6280 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8908 1.1127 -0.5471 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3097 0.0324 0.5179 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0470 0.2101 0.2365 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6051 -1.2137 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0437 -1.2324 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8966 -0.2361 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2584 1.1515 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7010 0.2207 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7038 -0.0170 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3047 -1.2353 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4459 1.1535 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6790 -1.2841 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8202 1.1048 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5200 -2.5058 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8144 2.4744 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4367 -0.1140 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9662 0.6004 1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9843 -1.8562 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5685 -1.6516 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0594 -0.9735 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4626 -2.2403 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0222 -0.5905 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8973 -0.1809 0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8566 1.8248 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2584 1.5773 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9245 0.7864 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0402 -0.2426 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1756 -2.2248 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4257 2.0067 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9772 -2.6681 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8068 -2.4753 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1658 -3.3773 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5604 3.2714 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1260 2.7592 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2680 2.4340 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5067 -0.1519 -0.3674 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 27 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 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
4. 国际命名与标识
4.1 IUPAC Name
(2S)-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
4.2 InChl
InChI=1S/C14H20N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h5-7,12,15H,3-4,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1
4.3 InChlKey
SILRCGDPZGQJOQ-LBPRGKRZSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2
4.5 lsomeric SMILES
CC1=C(C(=CC=C1)C)NC(=O)[C@@H]2CCCCN2
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
