3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 38 0 1 0 0 0 0 0999 V2000
0.5536 -0.3504 -1.9741 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5024 -1.9615 1.0069 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3330 -0.5562 1.8434 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0591 -0.9903 0.4483 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7765 -0.2542 -0.5448 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 0.2531 -0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9738 -2.9609 0.3491 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9302 2.0626 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1504 2.6805 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6866 0.5800 -0.1095 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5677 0.0906 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4689 2.0487 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9947 2.5280 1.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0349 -0.0841 -0.5130 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0993 -1.4673 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6818 1.1095 -1.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2698 -2.1449 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9150 -0.5833 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0482 2.1985 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0354 2.6371 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1746 3.7488 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5440 0.4240 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5166 1.9460 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2999 2.7002 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6667 1.0816 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1001 1.4905 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0223 2.9030 2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7675 3.1097 2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2475 -0.0020 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6207 0.6605 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9395 -0.9114 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6769 0.8554 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0746 1.4565 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7971 1.9491 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9541 -1.4046 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8802 -2.7719 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3814 -2.3606 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7572 -3.4296 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9334 -0.8912 2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 15 2 0 0 0 0
3 18 1 0 0 0 0
3 39 1 0 0 0 0
4 18 2 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 29 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 30 1 0 0 0 0
7 17 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]propanoic acid
4.2 InChl
InChI=1S/C11H21N3O4/c1-6(2)4-8(14-9(15)5-12)10(16)13-7(3)11(17)18/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)
4.3 InChlKey
PAWIVEIWWYGBAM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)NC(C)C(=O)O)NC(=O)CN
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
