3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 34 0 1 0 0 0 0 0999 V2000
-1.2705 -0.0015 0.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1990 0.0296 0.1169 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1128 -0.3663 -1.3510 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3631 -2.0480 0.6845 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0832 2.1716 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9986 0.6466 0.5587 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4540 -0.5401 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1657 0.0249 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1758 2.8563 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2777 2.5571 -1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1744 -1.9830 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5628 -0.4896 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8206 0.3166 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2491 -1.3324 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5658 -1.8418 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9551 2.5403 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8921 0.4309 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0613 2.6355 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0445 3.9441 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3742 2.5539 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4143 3.6402 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1665 2.0765 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4152 2.2810 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6514 -2.5274 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1139 -2.5102 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5761 -2.0857 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7307 0.5394 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2824 -1.0656 1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5077 -0.8860 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1832 0.1673 -2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8401 0.0886 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7817 1.3834 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3786 -1.4157 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6832 -1.5846 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5953 -2.9307 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 6 1 0 0 0 0
2 14 1 0 0 0 0
3 8 2 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 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
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2S)-2-acetyloxy-3-methylbutanoate
4.2 InChl
InChI=1S/C11H20O4/c1-7(2)9(14-8(3)12)10(13)15-11(4,5)6/h7,9H,1-6H3/t9-/m0/s1
4.3 InChlKey
MCHRBOFYIGYFPP-VIFPVBQESA-N
4.4 Canonical SMILES
CC(C)C(C(=O)OC(C)(C)C)OC(=O)C
4.5 lsomeric SMILES
CC(C)[C@@H](C(=O)OC(C)(C)C)OC(=O)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
