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
-0.4642 -0.4020 0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2469 -1.2174 -1.6159 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 -2.1886 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7728 -0.0327 0.7745 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1331 0.2505 0.0719 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9084 1.7655 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4365 2.1421 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1533 -0.4597 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5437 1.4128 0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0417 -0.3357 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7688 -0.9748 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5494 -1.3019 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8150 -0.5112 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6062 -0.2331 1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2002 -0.0546 -1.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7828 0.5019 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3767 0.6804 -1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1680 0.9586 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1564 0.0490 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5032 2.2255 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2610 2.1964 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3139 3.2251 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1255 1.8860 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2409 -1.5487 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3875 -0.2013 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7718 1.7309 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4972 1.6632 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7555 0.0633 -2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6461 -2.0088 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3474 -1.8777 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3154 -0.5816 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5911 -0.2631 -2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3986 0.7191 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6765 1.0365 -2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0839 1.5311 -0.4497 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 (3S)-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-/m0/s1
4.3 InChlKey
QKGTVOXHDCVOAW-ZDUSSCGKSA-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
