3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 0 0 0 0 0 0999 V2000
5.0310 0.2310 -0.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2682 -1.8553 0.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2400 -1.6886 -0.1238 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1080 0.3720 -0.6341 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7757 -0.2126 -0.4617 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1634 0.9515 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4339 1.8142 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5078 -0.4718 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5148 1.1583 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6047 -1.0863 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8836 1.5829 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2670 1.0818 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0454 -0.7065 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3646 -0.1974 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0442 1.7541 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7494 -0.0472 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4206 -0.6243 1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2955 0.9870 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7188 -1.3640 -0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3269 1.2891 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0321 -0.5122 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8208 0.1561 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1581 -0.3287 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5144 -2.2831 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2322 0.8919 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2020 2.8060 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8198 1.9617 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3674 -1.1265 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8440 -0.4510 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4221 1.7677 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1916 1.1001 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2496 -1.2257 -1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8766 -2.0726 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8795 2.6750 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6459 1.4079 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6682 2.6357 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1507 -0.5691 1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9050 0.1018 2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9824 -1.6036 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4615 -0.6899 1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3406 0.7364 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2216 1.3254 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0123 1.8421 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2865 -2.3242 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8037 -1.5242 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3982 -1.1637 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9275 1.8194 -1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3951 -1.3885 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7984 -2.1087 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4287 -3.3603 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2711 -1.8817 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 13 2 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 23 2 0 0 0 0
5 9 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 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 36 1 0 0 0 0
16 21 2 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C19H27NO4/c1-19(2,3)24-18(22)20-11-9-15(10-12-20)13-14-5-7-16(8-6-14)17(21)23-4/h5-8,15H,9-13H2,1-4H3
4.3 InChlKey
OOWIABLDBGPPCI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)CC2=CC=C(C=C2)C(=O)OC
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
