3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 50 0 1 0 0 0 0 0999 V2000
-0.3178 -0.1805 -2.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4206 -3.0464 -2.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2161 -3.5468 -0.6704 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6411 2.7924 0.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1395 -3.2018 0.9276 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9178 -0.8408 -0.2481 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0146 1.1678 -0.4287 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5940 1.7361 2.4174 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5789 4.6888 -0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2922 -1.8664 2.4008 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0933 -1.2897 -0.9488 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3567 -1.1953 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3169 0.0230 0.0976 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7359 0.2285 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2454 -1.1828 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2022 -0.3180 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0349 0.2918 1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3796 -0.9241 1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8350 -2.7314 -1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3760 1.7072 1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6149 2.4768 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5357 3.4936 -0.8452 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2798 -2.1260 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0219 3.8440 -2.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1983 -0.6907 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1966 -1.6324 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2373 -1.8124 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8743 0.3046 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8394 0.8562 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9225 0.6580 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6754 -1.4783 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6561 -2.0447 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8826 -0.9900 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9433 -0.3681 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8585 -0.1009 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7880 1.0016 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9592 -0.6354 2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0084 -0.0972 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4988 2.3667 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5511 2.1052 2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5492 3.0832 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0068 4.2560 -2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6710 4.5786 -2.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9859 2.9519 -2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3765 1.3912 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8174 2.7006 2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2722 -3.9852 -2.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1821 5.3884 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0047 4.4611 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3935 -0.9664 2.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9752 -2.5785 2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 19 1 0 0 0 0
2 47 1 0 0 0 0
3 19 2 0 0 0 0
4 21 2 0 0 0 0
5 23 2 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
6 33 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
7 36 1 0 0 0 0
8 20 1 0 0 0 0
8 45 1 0 0 0 0
8 46 1 0 0 0 0
9 22 1 0 0 0 0
9 48 1 0 0 0 0
9 49 1 0 0 0 0
10 23 1 0 0 0 0
10 50 1 0 0 0 0
10 51 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-amino-2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]hexanoic acid
4.2 InChl
InChI=1S/C14H27N5O5/c1-8(16)12(21)18-9(5-6-11(17)20)13(22)19-10(14(23)24)4-2-3-7-15/h8-10H,2-7,15-16H2,1H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)
4.3 InChlKey
AWAXZRDKUHOPBO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)O)N
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
