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
-1.9969 -0.2001 -0.6812 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4870 2.2244 -1.0898 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0196 2.1805 0.5724 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3644 0.3805 1.4489 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1890 0.1045 -0.2527 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3769 -0.7869 0.5367 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3813 0.3984 0.5011 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9965 -1.0017 -0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7399 -2.0732 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3662 -0.2222 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0435 -2.1065 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0518 1.6762 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0837 0.1200 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7394 1.1671 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2135 -0.5899 -1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5215 -1.2711 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1933 -0.5129 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0731 0.6148 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2162 -1.2410 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4812 -0.0811 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -1.8736 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0216 -2.4977 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4990 -2.8328 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2788 -0.0875 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5975 -3.0912 -0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5261 -2.1294 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8195 -1.9408 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3638 1.9487 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8294 1.2722 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3684 1.3959 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9142 -1.5651 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0674 0.1355 -2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2806 -0.6280 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1418 -0.9648 1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5807 -1.5085 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0054 -2.2001 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9462 3.0456 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 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 13 2 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
4.2 InChl
InChI=1S/C11H21NO4/c1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1
4.3 InChlKey
QJCNLJWUIOIMMF-YUMQZZPRSA-N
4.4 Canonical SMILES
CCC(C)C(C(=O)O)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
CC[C@H](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
