3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
0.2778 -0.7722 -0.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3290 1.8195 1.0987 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9811 -2.4630 0.8773 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9964 -0.7878 -0.3747 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8595 1.5142 -0.7327 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2793 0.9818 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3001 -0.2989 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8926 0.4229 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3417 -1.3423 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3558 2.1646 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9041 -1.4267 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4474 -1.3632 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6419 -0.5226 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3650 -0.7819 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0294 0.5177 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4755 -0.0007 -1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1396 1.2989 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8629 1.0397 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8866 2.3086 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7298 0.7691 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9096 1.7392 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0175 -0.0621 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3172 -0.7053 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1486 0.1210 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8650 0.7975 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3340 -2.2251 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6653 -1.6669 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9594 3.0056 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5774 -2.3815 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3303 -1.4263 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0717 -1.5884 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4725 0.7310 1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0381 -0.2021 -2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4409 2.1095 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7273 1.6483 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 11 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 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 31 1 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl (3R)-3-formylpiperidine-1-carboxylate
4.2 InChl
InChI=1S/C14H17NO3/c16-10-13-7-4-8-15(9-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,10,13H,4,7-9,11H2/t13-/m1/s1
4.3 InChlKey
QKGTVOXHDCVOAW-CYBMUJFWSA-N
4.4 Canonical SMILES
C1CC(CN(C1)C(=O)OCC2=CC=CC=C2)C=O
4.5 lsomeric SMILES
C1C[C@H](CN(C1)C(=O)OCC2=CC=CC=C2)C=O
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
