3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
-0.0224 -0.0047 1.3997 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3215 -0.5417 0.1092 N 0 0 2 0 0 0 0 0 0 0 0 0
1.2035 -0.4702 -0.5541 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0754 -1.1483 -0.3947 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9862 -2.6426 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5031 -1.2572 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2069 -3.4053 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4780 -2.7409 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4282 0.8769 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0858 -0.4724 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6733 1.4950 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7923 2.9791 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4796 0.0731 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0480 3.5933 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7464 1.3930 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4422 -0.7236 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0043 1.9286 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7000 -0.1880 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7209 2.2651 -1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1712 -2.1473 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9812 1.1381 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0181 -1.0194 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8913 -2.7810 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0826 -3.0792 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5859 -1.1472 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4311 -0.8907 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1640 -4.4461 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2114 -3.4217 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3528 -3.2429 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5437 -2.8573 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4626 0.9988 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5635 1.4494 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6438 1.3721 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5958 1.0336 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8144 3.1069 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9148 3.5203 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1717 -1.0383 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1086 4.6556 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9476 3.1006 0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0456 3.5066 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2401 2.9600 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4727 -0.7891 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8923 2.4563 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1374 3.2350 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3332 1.7946 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3973 -2.2028 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8469 -2.7153 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0645 -2.6448 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9605 1.5553 0.4921 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 37 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 41 1 0 0 0 0
18 21 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
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
4.2 InChl
InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m1/s1
4.3 InChlKey
LEBVLXFERQHONN-MRXNPFEDSA-N
4.4 Canonical SMILES
CCCCN1CCCC[C@@H]1C(=O)NC2=C(C=CC=C2C)C
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
