3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
-2.6589 0.3551 -0.0367 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5410 0.0909 -1.7586 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3775 -1.2385 0.9845 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4728 -1.3172 0.9184 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5339 0.9036 0.6642 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8507 -1.1534 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9304 0.9801 0.4062 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7927 2.3758 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7491 0.6235 1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4082 2.6233 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7012 2.2729 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0888 -0.0601 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5142 -0.0883 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7140 -0.6039 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1182 -1.0829 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8845 0.0943 -0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2068 -1.7679 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0988 -2.2615 -1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7768 -0.7460 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8299 1.0076 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5610 2.5422 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9648 3.1236 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7962 -0.4242 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7809 1.2347 2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3230 3.6806 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2714 2.0568 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6669 2.9394 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6746 2.4124 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4386 -1.8127 1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1949 -0.2411 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0961 -1.5782 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5828 0.4821 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2194 0.9586 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7360 -0.5793 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6603 -1.4029 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5458 -2.4624 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0475 -2.3747 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1676 -2.3085 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5419 -2.1410 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7910 -3.1891 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0986 -0.5399 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8081 0.1891 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4742 -1.4646 0.4256 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 12 2 0 0 0 0
3 13 2 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 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
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3S)-3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C13H24N2O4/c1-13(2,3)19-12(17)15-8-6-7-10(9-15)11(16)14(4)18-5/h10H,6-9H2,1-5H3/t10-/m0/s1
4.3 InChlKey
NQGXVXHYGRAABB-JTQLQIEISA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC(C1)C(=O)N(C)OC
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCC[C@@H](C1)C(=O)N(C)OC
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
