3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
-1.9901 3.1304 -0.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2537 1.3011 1.8502 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5232 -0.4008 0.6013 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3852 0.6770 -1.0775 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2801 -0.5605 0.5454 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4471 1.7817 -0.1226 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9735 2.2958 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0683 -0.3567 0.0848 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5406 0.9413 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0057 -1.4998 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9107 1.6824 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5884 -2.8888 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5678 -3.9491 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5240 -2.9407 -1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3949 -0.0274 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7597 0.0846 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7270 1.6123 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8833 -0.4342 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9165 -0.4485 -1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0036 2.0002 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7038 2.5012 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0463 -0.2374 -1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0710 -1.5450 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0205 -1.2741 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4720 2.4541 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1328 1.7958 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2908 0.7097 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5957 -3.1390 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4247 -1.0855 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2649 -4.9492 0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6001 -3.9537 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5826 -3.7644 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3045 -3.9569 -1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7335 -2.2912 -1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4736 -2.6295 -2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1303 2.0597 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3321 1.9910 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7384 2.0167 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8781 -1.5298 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7469 -0.0920 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8674 -0.1033 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6685 -1.5152 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3001 0.0584 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9519 -0.3290 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 9 2 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 15 2 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 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
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 28 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 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]carbamate
4.2 InChl
InChI=1S/C14H25NO4/c1-9(2)7-10(11(16)14(6)8-18-14)15-12(17)19-13(3,4)5/h9-10H,7-8H2,1-6H3,(H,15,17)/t10-,14-/m0/s1
4.3 InChlKey
DDMPMIMTLBGEHT-HZMBPMFUSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)C1(CO1)C)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
CC(C)C[C@@H](C(=O)[C@@]1(CO1)C)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
