3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 0 0 0 0 0 0999 V2000
-3.2357 0.5319 0.1684 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3196 0.9363 0.8623 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8817 -1.7255 0.2224 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0754 -0.2661 0.1261 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4537 0.1821 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8619 -1.2207 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3838 1.2749 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0667 -1.3222 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5472 1.0989 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5510 0.4092 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9384 -0.0470 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4362 -0.5803 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9838 0.1903 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6474 0.2952 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3601 -0.3135 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9691 -0.4632 1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3425 1.6551 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0466 -0.5214 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3961 -0.1141 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9095 0.2564 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2853 -1.4630 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6506 -1.9767 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8438 2.2696 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2232 1.2394 -2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4948 -1.2156 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5410 -2.3087 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3564 1.8315 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0410 1.2908 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8908 -1.1146 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2174 0.5016 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6778 -0.3201 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0375 1.2606 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6831 0.2163 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3052 -1.3793 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7359 -1.5305 1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4295 -0.0361 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0420 -0.4046 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0739 2.2213 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0213 2.2615 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4324 1.5570 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7937 -1.5831 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5729 -0.1242 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1327 -0.4850 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4985 0.9456 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1186 -0.6605 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3730 -0.4799 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 10 2 0 0 0 0
3 12 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 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
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-pentanoylpiperidine-1-carboxylate
4.2 InChl
InChI=1S/C15H27NO3/c1-5-6-7-13(17)12-8-10-16(11-9-12)14(18)19-15(2,3)4/h12H,5-11H2,1-4H3
4.3 InChlKey
HYCQGTNXEHKDLQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(=O)C1CCN(CC1)C(=O)OC(C)(C)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
