3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
6.0151 -0.3241 0.7925 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8304 0.6549 -0.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5084 2.3702 0.6303 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4268 0.5712 -0.5196 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7475 0.0898 0.1645 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1774 -1.7904 -0.5854 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6297 -1.2867 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7920 1.0950 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2648 -0.7189 -1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1868 0.5978 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6618 -2.2377 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3770 1.2885 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9597 1.3249 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1896 0.4971 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9506 0.6864 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5718 -0.4616 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0939 -0.0831 -1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7151 -1.2312 0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4761 -1.0419 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 -0.0320 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1560 -2.6713 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2476 -2.0273 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0236 -1.2190 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0852 1.2952 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8241 2.0487 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5334 -0.5579 -2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2235 -1.0536 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2730 1.5727 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5387 0.6913 -0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6108 -1.4111 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3108 -3.0114 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 -2.6608 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9239 0.0186 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0765 2.3132 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7985 1.4694 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6617 1.4287 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9858 -0.6200 2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6862 0.0637 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0125 -1.9782 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3662 -1.6413 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 33 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 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 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 21 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
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl 3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate
4.2 InChl
InChI=1S/C15H21NO3/c1-12-7-14(10-17)9-16(8-12)15(18)19-11-13-5-3-2-4-6-13/h2-6,12,14,17H,7-11H2,1H3
4.3 InChlKey
IPHXYYKYTZYTRT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC(CN(C1)C(=O)OCC2=CC=CC=C2)CO
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
