3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
1.1687 -0.8322 -0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3106 -2.8417 0.6673 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0648 -1.2722 -0.3558 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1260 1.9460 -0.2628 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6882 -0.0448 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4249 -1.4119 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4028 0.7971 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2522 -2.1253 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2479 0.0436 -0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8163 0.6903 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1531 -1.7391 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1958 2.6541 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4528 -1.2359 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4390 -0.1315 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1603 -0.0907 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6343 0.8548 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0770 0.9359 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5509 1.8815 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2722 1.9220 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9895 -0.2206 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2029 -1.2758 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3202 -2.0409 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5523 1.7410 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1249 1.0508 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4957 -2.3726 -1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0444 -3.0655 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3370 0.6452 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4560 -0.1255 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7077 0.0506 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5257 0.8792 1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4072 1.7643 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4012 3.5966 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1213 2.0692 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9100 2.8989 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3874 -1.4552 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7743 -2.1501 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0151 -0.8520 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0767 0.8352 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6382 0.9680 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7027 2.6499 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9857 2.7217 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 31 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 29 1 0 0 0 0
10 30 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 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 37 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl 4-(methylaminomethyl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C15H22N2O2/c1-16-11-13-7-9-17(10-8-13)15(18)19-12-14-5-3-2-4-6-14/h2-6,13,16H,7-12H2,1H3
4.3 InChlKey
PIHPTZDHTMZDGE-UHFFFAOYSA-N
4.4 Canonical SMILES
CNCC1CCN(CC1)C(=O)OCC2=CC=CC=C2
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
