3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 32 0 1 0 0 0 0 0999 V2000
0.5246 -0.7444 1.6610 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9425 0.7839 -1.4860 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9155 1.3169 -0.8952 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3553 -0.1765 0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7717 0.0861 0.3921 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7556 0.0276 -0.1483 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7278 -1.2572 -1.0323 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5333 0.7634 0.0858 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6115 -0.0810 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9904 -0.6445 0.1828 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0412 -0.6866 0.0965 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5064 2.1630 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8866 0.1549 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0337 -2.0267 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9806 0.1528 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2036 0.1683 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4452 0.8360 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8288 -0.4362 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0387 -0.7387 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6423 -1.5068 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6015 2.1315 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4347 2.6711 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3306 2.7710 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7342 0.5983 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9539 -2.5561 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1840 -2.6368 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9970 -1.9604 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3960 0.9936 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8138 -0.4474 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4487 0.5747 1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1602 -0.5226 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4954 -1.8465 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7259 1.8113 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 13 2 0 0 0 0
3 16 1 0 0 0 0
3 33 1 0 0 0 0
4 16 2 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 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
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]propanoic acid
4.2 InChl
InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5+,6+/m1/s1
4.3 InChlKey
BYXHQQCXAJARLQ-SRQIZXRXSA-N
4.4 Canonical SMILES
CC(C(=O)NC(C)C(=O)NC(C)C(=O)O)N
4.5 lsomeric SMILES
C[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)N
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
