3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 1 0 0 0 0 0999 V2000
0.8246 1.8384 -0.9297 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3159 1.1774 -0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3418 -0.1698 -0.2237 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8677 -0.8700 1.3923 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8197 3.3849 0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6080 -0.4340 1.2822 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1631 -0.2588 -0.7310 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9129 -0.8340 1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1507 -2.1948 2.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7147 -1.8488 0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9399 0.7793 0.0081 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4153 0.5533 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2586 -0.4844 -0.5491 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8591 -0.9730 -1.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1771 -2.1921 -2.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0981 -0.4717 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8424 -2.6691 -3.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4245 -0.3440 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7743 3.1004 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1863 0.5617 1.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7109 0.0506 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4735 -1.8120 1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6529 4.1105 -1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4610 -0.0155 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -2.8950 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8408 -2.2736 3.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7838 -1.6931 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2660 -2.3156 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8079 -0.8740 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4359 1.0446 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3583 -1.3009 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8287 -0.1575 -2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9193 -1.2103 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4843 0.1297 -1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8710 -1.9631 -2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1751 -3.0154 -1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8832 -2.9540 -3.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8305 -1.8831 -4.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3160 -3.5409 -4.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1097 0.6747 2.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8649 1.5610 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4398 0.1911 2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5900 -0.0572 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6592 1.0896 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8586 -0.5655 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4323 -2.0401 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7057 -2.1048 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3684 -2.4724 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5243 4.0484 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6121 5.1146 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2672 3.9354 -2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 12 2 0 0 0 0
3 16 1 0 0 0 0
3 18 1 0 0 0 0
4 16 2 0 0 0 0
5 19 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 29 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S)-1-(cyclopropylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl] acetate
4.2 InChl
InChI=1S/C16H28N2O5/c1-6-7-12(18-15(21)23-16(3,4)5)13(22-10(2)19)14(20)17-11-8-9-11/h11-13H,6-9H2,1-5H3,(H,17,20)(H,18,21)/t12-,13?/m0/s1
4.3 InChlKey
UMBJIHSHCLDUFA-UEWDXFNNSA-N
4.4 Canonical SMILES
CCCC(C(C(=O)NC1CC1)OC(=O)C)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
CCC[C@@H](C(C(=O)NC1CC1)OC(=O)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
