3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 39 0 1 0 0 0 0 0999 V2000
2.0949 0.0101 0.6417 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7274 2.0184 -0.3362 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5051 0.7648 0.4067 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1220 -0.1392 -1.4210 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2063 -0.2201 0.4875 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4575 -0.3623 -0.2152 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1977 -1.6710 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3763 0.1187 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4785 -1.8233 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3245 -2.9208 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3539 0.8537 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0180 -0.1172 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2775 -0.1884 1.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4222 0.2580 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6245 -1.1473 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3735 1.3558 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5030 3.2102 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2556 -0.3869 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5101 -1.6375 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2965 -1.1796 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8652 -2.8463 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2912 -1.6338 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9769 -3.0276 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4454 -2.8893 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8867 -3.8239 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6524 0.1685 2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4687 -1.1979 2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0816 0.4789 2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3926 -0.6059 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2185 1.1397 1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4352 0.3461 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0820 -1.1921 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6857 -1.2294 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3511 -2.0425 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9101 2.2090 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3999 1.6394 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8548 1.2274 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8851 4.0614 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7890 3.3337 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3886 3.1772 -0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 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
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 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
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
4.2 InChl
InChI=1S/C12H23NO4/c1-8(2)9(10(14)16-7)13(6)11(15)17-12(3,4)5/h8-9H,1-7H3/t9-/m0/s1
4.3 InChlKey
JHELVJNRWQYMIA-VIFPVBQESA-N
4.4 Canonical SMILES
CC(C)C(C(=O)OC)N(C)C(=O)OC(C)(C)C
4.5 lsomeric SMILES
CC(C)[C@@H](C(=O)OC)N(C)C(=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
