3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 48 0 1 0 0 0 0 0999 V2000
-0.9043 1.7242 0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1687 0.0008 -0.5923 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6788 0.4422 1.9039 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5859 -1.8451 0.6891 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4864 -1.5379 -0.2602 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7314 -0.4157 -0.3557 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3455 -1.6774 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4280 -0.7549 -1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3257 -2.4700 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0724 -2.7691 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7365 0.2247 -1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4473 0.6105 0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8124 -1.1811 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9992 0.5934 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5142 0.4385 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5836 2.7840 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2056 0.1228 -0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7191 0.6401 1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6986 1.7564 -1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4674 -0.6259 -0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0055 3.9395 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7344 -2.3344 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1931 -1.4388 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6481 -1.3816 -1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0657 0.1425 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0494 -1.9235 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7791 -3.4118 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6633 -3.2834 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3078 -3.4309 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3273 1.1284 -1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9496 -0.4689 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9489 1.3232 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4928 3.1105 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1452 2.4252 1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0903 0.4465 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3331 -0.5892 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8710 1.1764 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8491 -0.2822 1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6235 1.2317 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 2.5108 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4939 1.6274 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7133 2.1516 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5877 -1.5012 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1364 -0.9870 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4753 -0.2105 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2734 4.7651 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7094 4.3036 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8979 3.6210 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
14 17 2 0 0 0 0
14 32 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 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 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 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-O-tert-butyl 3-O-ethyl 3-prop-2-enylpiperidine-1,3-dicarboxylate
4.2 InChl
InChI=1S/C16H27NO4/c1-6-9-16(13(18)20-7-2)10-8-11-17(12-16)14(19)21-15(3,4)5/h6H,1,7-12H2,2-5H3
4.3 InChlKey
IMMFQYXRHFENEZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1(CCCN(C1)C(=O)OC(C)(C)C)CC=C
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
