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
1.8156 -0.2421 0.6168 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1097 2.5800 0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9864 2.4249 -0.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9498 0.6626 -1.3084 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4100 0.0458 0.4679 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6023 -2.0374 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8148 -0.5145 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6803 0.4154 -0.1007 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1331 -0.1407 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3547 -2.3627 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4537 -2.5903 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0115 1.8881 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4206 1.3286 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1116 -0.6741 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1935 -0.9836 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7991 0.1998 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0229 -0.3117 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7337 -0.2342 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5286 -2.5325 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5678 0.3092 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3363 -3.4479 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1532 -1.9562 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3989 -1.9673 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4696 -2.4202 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4715 -2.1865 2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5588 -3.6786 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3814 -0.2412 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1011 1.9716 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4959 1.4844 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9413 1.7076 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8767 -1.7135 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0363 -0.1007 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1476 -0.6299 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7068 -0.5324 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2352 -1.1510 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7278 -1.9635 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3463 3.5292 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 37 1 0 0 0 0
3 12 2 0 0 0 0
4 16 2 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
4.2 InChl
InChI=1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m0/s1
4.3 InChlKey
MDXGYYOJGPFFJL-QMMMGPOBSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)O)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
CC(C)C[C@@H](C(=O)O)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
