3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 36 0 1 0 0 0 0 0999 V2000
-2.1660 -0.1692 0.6592 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4894 -1.0668 -0.5764 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1895 -1.5156 1.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4539 -0.0983 -1.5232 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0437 -0.1755 0.2476 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2685 -0.1602 -0.5122 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5257 -0.1403 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7617 1.2742 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0981 1.9877 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7525 1.1528 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7716 -1.3619 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4197 -0.1838 1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3515 -0.9876 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2143 -0.1434 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5454 3.4205 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5559 -1.8325 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0666 -0.6289 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6482 1.2714 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9886 1.8446 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2252 2.0056 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8980 1.4598 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1027 -0.2058 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3215 2.0109 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8255 1.3405 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3331 1.1543 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3672 -1.2802 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8477 -1.5310 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3414 -2.2648 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2104 0.6657 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2251 -1.0880 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4823 -0.1641 1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4405 3.4494 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7579 3.9981 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7818 3.9119 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3982 -1.8135 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8745 -1.3892 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2421 -2.8708 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
4.2 InChl
InChI=1S/C11H21NO4/c1-6-7-8(9(13)15-5)12-10(14)16-11(2,3)4/h8H,6-7H2,1-5H3,(H,12,14)/t8-/m0/s1
4.3 InChlKey
LOBMIUJJHTZBOT-QMMMGPOBSA-N
4.4 Canonical SMILES
CCCC(C(=O)OC)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
CCC[C@@H](C(=O)OC)NC(=O)OC(C)(C)C
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
