3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 0 0 0 0 0 0999 V2000
-4.3481 -0.1548 -0.5240 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9554 1.6127 -0.7615 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9986 1.1658 1.3084 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5118 -0.5495 0.8096 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6773 -0.5849 -1.1135 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2834 -1.2863 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6837 -1.5271 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1933 -0.0930 1.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1208 -1.6878 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6401 -0.2848 1.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7162 -1.1146 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5531 -2.2179 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1936 0.1693 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6499 0.2311 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5078 0.3499 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8674 -2.0372 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5305 0.5972 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0641 -3.6020 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3448 -0.7535 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4991 0.4632 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1424 0.0110 -2.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1364 2.0574 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9297 2.5362 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3475 3.0006 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0144 3.6988 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2319 -2.1558 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3968 -2.4145 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6358 -0.6773 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1795 0.8422 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4520 0.0432 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7914 -1.8039 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2154 -2.5912 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7206 -1.1420 2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9788 0.6000 2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5609 1.0444 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5235 -2.8949 -0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8188 -4.3520 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1743 -3.8388 -0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 -3.7308 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5055 0.7821 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2452 1.0693 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5635 -0.5777 0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0574 0.5362 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4315 0.0626 -2.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3807 -1.0500 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9429 2.5985 -1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2374 2.1333 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9430 2.6195 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5466 2.0644 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2788 -1.3891 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0300 0.3439 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7973 3.4697 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3690 3.7164 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9829 2.1472 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3592 4.2029 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9741 4.4327 0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9967 3.3510 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
3 14 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 19 1 0 0 0 0
5 50 1 0 0 0 0
5 51 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 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
15 19 2 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 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
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C20H32N2O3/c1-13(2)24-18-12-16(14(3)11-17(18)21)15-7-9-22(10-8-15)19(23)25-20(4,5)6/h11-13,15H,7-10,21H2,1-6H3
4.3 InChlKey
MNUPHINLCXJKEZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1C2CCN(CC2)C(=O)OC(C)(C)C)OC(C)C)N
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
