3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
0.0949 0.9025 -1.8482 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8759 3.4965 0.8896 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 3.0117 -0.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9297 -0.0256 1.9567 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6200 -1.5401 0.4168 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7671 1.2041 0.2874 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1625 0.5312 -1.3190 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1586 1.2958 -0.0895 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9922 0.2107 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7488 0.7350 -0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6106 0.9454 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1313 0.7378 -0.2993 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2510 1.0132 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5118 -1.1874 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7249 2.6711 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0333 -1.8601 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5577 -1.7724 1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -0.4004 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5894 -3.1517 -1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1137 -3.0640 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6297 -3.7535 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2317 1.1821 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0482 0.3032 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9807 0.3652 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7082 1.5236 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5819 -0.2154 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7659 1.8788 0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5743 0.1211 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3303 1.6875 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5309 1.3235 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7792 -1.3984 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1506 -1.2461 1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9700 -0.3249 -1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1185 1.2861 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9905 -3.6884 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3663 -3.5327 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2837 -4.7590 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2841 4.3683 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0074 -0.7688 2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 15 1 0 0 0 0
2 38 1 0 0 0 0
3 15 2 0 0 0 0
4 18 1 0 0 0 0
4 39 1 0 0 0 0
5 18 2 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 18 1 0 0 0 0
12 29 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
17 20 2 0 0 0 0
17 32 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
4.2 InChl
InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1
4.3 InChlKey
XHHOHZPNYFQJKL-QWRGUYRKSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CCC(C(=O)O)N
4.5 lsomeric SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC[C@@H](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