3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 1 0 0 0 0 0999 V2000
-2.1852 -0.5490 -0.3709 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2376 -2.6795 -0.4694 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0274 1.0041 0.8629 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0169 -0.8501 -0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1399 0.2650 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3589 -0.5879 0.4071 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5397 0.7189 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0743 -1.9078 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4147 1.5129 1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2625 1.5652 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3892 0.2011 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0600 -0.0320 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6756 0.2772 1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5136 -0.5354 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1938 1.5974 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2383 -0.2834 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5450 1.1567 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2525 -0.0340 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1659 -0.1608 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4809 -2.5009 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0572 -1.7411 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1379 -1.6574 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6918 2.3302 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1118 0.8758 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3797 1.9520 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3741 1.0063 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7077 2.4837 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2634 1.8458 -0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5459 -0.7029 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7085 0.6007 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0480 0.9841 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4737 -0.0198 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2882 -0.6332 -1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6231 -1.5547 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5952 2.2721 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1617 2.0971 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7122 1.5450 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6866 -3.5030 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 38 1 0 0 0 0
3 12 2 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 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 20 1 0 0 0 0
8 21 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 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
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamate
4.2 InChl
InChI=1S/C11H23NO3/c1-8(2)6-9(7-13)12-10(14)15-11(3,4)5/h8-9,13H,6-7H2,1-5H3,(H,12,14)/t9-/m1/s1
4.3 InChlKey
LQTMEOSBXTVYRM-SECBINFHSA-N
4.4 Canonical SMILES
CC(C)C[C@H](CO)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
-
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
