3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 33 0 1 0 0 0 0 0999 V2000
0.7199 0.1528 1.5615 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1219 -2.3538 -0.7355 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8511 -3.2084 0.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3564 1.2896 -1.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2658 1.5586 0.8933 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6916 0.1267 -0.2782 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7696 2.8647 -0.1329 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4907 -1.2523 -0.3109 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 1.5174 -0.3655 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7762 1.4059 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4079 0.0422 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6595 -0.7984 0.2629 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4337 0.5307 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9006 0.0417 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0515 -0.5444 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2428 -2.2390 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5441 0.8662 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1778 1.2946 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3297 2.1794 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 1.6228 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2631 -0.1862 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9045 -0.7470 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6770 -0.6597 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8173 0.4436 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0525 0.2554 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4149 0.8199 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7874 -1.2354 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0239 -0.7178 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 3.5343 -0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9148 3.1234 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0391 -1.9821 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4721 -1.2538 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1293 -3.2911 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6804 2.2028 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 16 1 0 0 0 0
2 33 1 0 0 0 0
3 16 2 0 0 0 0
4 17 1 0 0 0 0
4 34 1 0 0 0 0
5 17 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]butanedioic acid
4.2 InChl
InChI=1S/C9H17N3O5/c10-3-1-2-5(11)8(15)12-6(9(16)17)4-7(13)14/h5-6H,1-4,10-11H2,(H,12,15)(H,13,14)(H,16,17)/t5-,6-/m0/s1
4.3 InChlKey
KCOLRAYANGZVFU-WDSKDSINSA-N
4.4 Canonical SMILES
C(CC(C(=O)NC(CC(=O)O)C(=O)O)N)CN
4.5 lsomeric SMILES
C(C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N)CN
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
