3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 0 0 0 0 0 0999 V2000
-1.3629 -0.8808 -0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1600 1.0083 0.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8481 -1.1711 0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8497 -2.0213 0.9536 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9936 2.0235 -1.2825 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7246 -0.6119 -0.6968 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4711 -0.1032 -0.2359 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9388 -1.4045 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3714 0.0106 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0628 -2.4101 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6966 0.3988 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3748 -1.9783 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3502 -1.8082 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9833 -0.3264 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4273 1.3845 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5248 0.9775 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4138 2.8993 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6052 0.6734 1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6057 -1.0888 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8368 0.0607 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5721 1.1213 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4486 -0.8512 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9192 1.2697 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7957 -0.7026 1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5308 0.3578 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3952 3.1730 -0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7469 -1.3907 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4811 0.0577 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6092 0.7468 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7840 -3.4053 -0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2088 -2.4925 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0040 1.3857 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5825 0.4653 -2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2856 -1.9970 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1728 -2.6750 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2048 -1.8103 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6524 -2.8129 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4602 1.4994 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2472 1.2360 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7748 -0.0863 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2388 3.4105 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3554 3.2658 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5961 3.1984 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4140 1.1398 2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8709 -0.3838 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6895 0.7338 2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0826 0.5906 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9491 -1.6970 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4987 2.0928 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2732 -1.4120 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5797 0.4734 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9419 3.7725 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6130 2.8835 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1535 3.7789 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 14 2 0 0 0 0
4 19 2 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 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 12 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
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 25 2 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[(2-methoxyphenyl)carbamoyloxymethyl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C19H28N2O5/c1-19(2,3)26-18(23)21-11-9-14(10-12-21)13-25-17(22)20-15-7-5-6-8-16(15)24-4/h5-8,14H,9-13H2,1-4H3,(H,20,22)
4.3 InChlKey
SAXGSDIZIYFNKD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)COC(=O)NC2=CC=CC=C2OC
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
