3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
6.0277 -1.4511 -0.0432 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.6071 1.6996 1.1437 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0966 3.2180 -0.4862 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5626 -2.2341 -0.3678 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3017 1.3927 -0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3090 0.0165 0.1714 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5024 0.0656 0.5035 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9396 0.1697 -0.2563 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9737 -0.1567 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6905 1.5907 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2372 1.7817 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0389 -1.0436 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5355 -1.1464 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8248 2.1900 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0039 -1.1781 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 -0.4017 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1219 -1.9861 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4046 -1.0673 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7273 -0.4968 -1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5110 -2.0813 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3137 -1.3367 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7827 2.4557 1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0516 0.0369 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7665 -0.5349 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2115 0.4917 1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1268 -1.1844 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9390 2.3132 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3496 1.8139 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0076 1.1763 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0749 2.8274 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2620 -0.9078 -1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3852 -2.0118 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7586 0.8093 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8954 0.2500 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5075 -2.5692 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8899 -0.1640 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9896 -1.9362 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3714 -1.0304 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3402 0.0890 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9541 -2.7388 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3207 1.9318 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5056 3.4512 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4340 2.5261 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 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
16 19 1 0 0 0 0
16 34 1 0 0 0 0
17 20 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R,4S)-4-acetamido-2-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C16H21ClN2O3/c1-11(20)18-14-7-8-19(16(21)22-2)15(10-14)9-12-3-5-13(17)6-4-12/h3-6,14-15H,7-10H2,1-2H3,(H,18,20)/t14-,15+/m0/s1
4.3 InChlKey
WNBSMMYLGFGMGS-LSDHHAIUSA-N
4.4 Canonical SMILES
CC(=O)NC1CCN(C(C1)CC2=CC=C(C=C2)Cl)C(=O)OC
4.5 lsomeric SMILES
CC(=O)N[C@H]1CCN([C@@H](C1)CC2=CC=C(C=C2)Cl)C(=O)OC
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
