3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 1 0 0 0 0 0999 V2000
3.5425 -0.8692 0.9018 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5502 1.6228 1.5300 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1451 -0.0944 -0.4512 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5745 -1.1295 1.5179 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7607 1.8025 -0.6443 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0017 -0.6477 -0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5078 3.2146 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5047 3.8428 -1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2237 3.7631 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4250 -0.3800 0.1763 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1666 -1.1817 0.5574 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2686 1.1139 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2759 -2.6862 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5675 -3.0424 -1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5105 -0.0448 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2666 -0.6694 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6084 -4.5392 -1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5846 0.7643 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3157 0.6347 -1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0028 -1.4742 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4092 3.7900 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0693 3.1997 -2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7403 4.8142 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2717 4.6800 0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5369 3.0655 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5601 1.3073 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6492 -0.5063 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0034 -1.0851 1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0649 -3.1195 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3438 -3.1825 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1042 -0.2841 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5338 -2.6242 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8078 -2.5956 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3352 -0.4281 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6478 -5.0045 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3853 -5.0208 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8245 -4.7340 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6192 1.0659 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9781 1.6748 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2560 0.2265 2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3775 0.7102 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9333 1.6434 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2244 0.0823 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0973 -1.4961 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6449 -1.9410 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7017 -2.1253 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 34 1 0 0 0 0
2 12 2 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 16 2 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 26 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate
4.2 InChl
InChI=1S/C14H26N2O4/c1-5-6-10(16-13(19)20-14(2,3)4)11(17)12(18)15-9-7-8-9/h9-11,17H,5-8H2,1-4H3,(H,15,18)(H,16,19)/t10-,11-/m0/s1
4.3 InChlKey
DPFCMHQQTKBKAX-QWRGUYRKSA-N
4.4 Canonical SMILES
CCCC(C(C(=O)NC1CC1)O)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
CCC[C@@H]([C@@H](C(=O)NC1CC1)O)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
