3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-0.2095 0.1193 1.4548 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5901 0.0384 0.2034 N 0 0 2 0 0 0 0 0 0 0 0 0
0.8877 -0.3981 -0.5615 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4661 -0.7201 -0.3763 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6078 -2.2295 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8801 -0.4464 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9436 -2.7560 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0830 -1.9370 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4781 1.4777 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1995 -0.2814 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6356 2.2298 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5547 3.7223 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2392 -0.0818 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7049 1.1996 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0754 -1.0587 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0372 1.5113 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4077 -0.7471 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8174 2.2639 -1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5899 -2.4440 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8886 0.5379 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4109 -0.5282 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5143 -2.4549 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7938 -2.7710 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9696 -0.2483 -1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7301 0.0213 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0592 -3.8113 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9727 -2.6967 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0347 -2.2655 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1442 -2.1160 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5471 1.8913 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4703 1.6718 -1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6123 1.9319 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6387 2.0628 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7496 -0.8965 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6242 4.1450 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5964 3.9232 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3905 4.2451 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4284 2.5075 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0849 -1.4928 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0413 2.5323 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3754 3.1759 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3446 1.9247 -2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8321 -2.4304 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1629 -2.8930 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4008 -3.1007 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9259 0.7806 0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
3 34 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
11 12 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 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
16 38 1 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide
4.2 InChl
InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m1/s1
4.3 InChlKey
ZKMNUMMKYBVTFN-OAHLLOKOSA-N
4.4 Canonical SMILES
CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C
4.5 lsomeric SMILES
CCCN1CCCC[C@@H]1C(=O)NC2=C(C=CC=C2C)C
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
