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
1.5748 -0.3014 0.6343 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1797 2.4560 1.0455 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9856 0.5377 -1.4209 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5847 0.1671 0.2458 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7592 0.6072 -0.4732 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0055 -0.1675 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9426 -0.3549 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8447 -1.6833 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9344 2.1196 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3949 1.0585 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7625 -0.8969 1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0447 -1.2873 -0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6854 0.1703 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0822 -2.4252 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5930 0.4013 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8750 0.1698 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2171 0.0530 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9828 -2.0432 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6618 -1.9289 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0359 2.6539 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7824 2.4698 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6872 -0.1122 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0600 1.7837 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4893 1.1086 -0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0418 1.4133 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4076 -1.8910 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6531 -0.2549 2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8269 -0.9683 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6871 -0.8579 -1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0900 -1.5651 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4771 -2.2097 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2712 -2.2274 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9499 -3.5044 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9668 -2.1230 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2874 3.4216 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 35 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 16 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 14 1 0 0 0 0
8 18 1 0 0 0 0
8 19 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
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2S)-1-hydroxypentan-2-yl]carbamate
4.2 InChl
InChI=1S/C10H21NO3/c1-5-6-8(7-12)11-9(13)14-10(2,3)4/h8,12H,5-7H2,1-4H3,(H,11,13)/t8-/m0/s1
4.3 InChlKey
GCBVZHIDLDHLOF-QMMMGPOBSA-N
4.4 Canonical SMILES
CCCC(CO)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
CCC[C@@H](CO)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
