3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
2.6620 -0.7634 0.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7178 3.1003 1.4634 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1907 1.8570 1.3740 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1818 -0.0424 -1.7926 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9840 0.0495 -1.0409 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8495 1.0270 0.3154 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3823 1.7082 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0171 -0.2196 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2887 1.9159 -2.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9831 0.7032 1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4619 0.6193 -2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0099 2.0153 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9542 -0.2723 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3462 -0.2373 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0417 -1.0837 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0509 0.1924 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7600 -1.6431 0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8663 0.1936 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1709 -1.6425 1.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4631 -2.1297 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9536 -0.7138 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6624 -2.5493 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7593 -2.0847 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8592 2.6712 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1364 1.0885 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4519 -0.6234 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6246 -1.0212 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7325 2.2953 -2.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4159 2.6787 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5481 1.5965 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5884 0.2921 2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2062 -0.1250 -2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2718 0.8060 -2.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2244 1.2574 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9175 -2.0212 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 3.7474 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8628 0.0586 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3862 1.0343 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0418 0.5043 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5417 -2.5312 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8236 -0.9111 2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2043 -1.9132 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4079 -2.6003 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6352 -1.7367 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7082 -2.9197 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8092 -0.3520 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5128 -3.6166 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4626 -2.7903 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 36 1 0 0 0 0
3 12 2 0 0 0 0
4 14 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 34 1 0 0 0 0
17 22 2 0 0 0 0
17 35 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
4.2 InChl
InChI=1S/C18H25NO4/c1-17(2,3)23-16(22)19-11-7-10-18(13-19,15(20)21)12-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,20,21)/t18-/m1/s1
4.3 InChlKey
SLWITFDUIZLEJL-GOSISDBHSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC(C1)(CC2=CC=CC=C2)C(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCC[C@](C1)(CC2=CC=CC=C2)C(=O)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
