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
1.9892 0.9754 -0.1754 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7640 -1.9379 2.0091 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0877 -0.4181 1.7334 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6025 -0.6430 -0.1348 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4250 -1.1857 -0.7411 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9600 -1.6217 -0.1852 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6744 -3.1284 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0375 -0.7801 -1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7985 -3.4722 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3947 -1.3097 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7146 -2.6009 -0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8655 -1.2401 1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7162 0.1472 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4356 -0.3097 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9656 1.9358 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2568 0.5954 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4704 1.0324 -1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0774 1.9870 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2646 3.2884 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5168 1.5082 1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5560 1.9486 0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7693 2.3856 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3122 2.8436 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9359 -3.4366 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2956 -3.7341 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1250 -0.9253 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0612 0.2874 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0384 -3.3310 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9734 -4.5291 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1324 -1.9139 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5335 -1.5871 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7606 -2.8238 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5632 -2.8074 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4817 -0.0859 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0597 0.6898 -2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7181 -1.7034 2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7902 1.1601 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6768 2.8970 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6617 1.9963 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4343 3.2398 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8271 3.5752 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9501 4.0801 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7070 1.1985 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0467 2.3417 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2359 0.6862 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9847 2.3043 1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5822 3.0822 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5469 3.8969 -0.0164 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
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)
4.3 InChlKey
SLWITFDUIZLEJL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC(C1)(CC2=CC=CC=C2)C(=O)O
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
