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
3.3076 2.5942 -0.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2645 1.3769 -1.7089 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5875 -0.2662 -0.6210 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4515 0.6876 1.1325 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3520 -0.4996 -0.5314 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4317 1.7176 0.3082 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9089 1.4626 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9923 -0.3625 -0.0355 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5170 0.9505 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9021 -1.5129 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8944 2.3368 1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4317 -2.9129 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3885 -3.9762 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3346 -3.0408 1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4624 0.0363 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8192 0.2302 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7395 1.7545 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9397 -0.2062 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0214 -0.3698 1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5211 1.6492 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2774 0.6707 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9517 -0.2938 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9900 -1.5036 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9152 -1.3382 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6031 3.0391 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6655 1.5711 2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9734 2.8890 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4401 -3.1110 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4951 -0.9750 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0484 -4.9816 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4428 -3.9258 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4006 -3.8429 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 -4.0657 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5575 -2.3864 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2843 -2.7844 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1457 2.1413 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3138 2.1686 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7403 2.1837 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9674 -1.2982 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7718 0.1839 -2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9201 0.1375 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8072 -1.4449 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4051 0.0784 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0593 -0.2352 1.6330 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-[(2R)-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-IINYFYTJSA-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
