3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 29 0 1 0 0 0 0 0999 V2000
-0.0189 2.6053 -1.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1388 -0.6028 1.6144 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4271 2.9333 0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4102 -1.7369 0.9141 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9820 0.3409 -0.1621 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5464 -2.1716 -0.1643 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9073 -1.6170 -1.3302 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0864 0.9229 0.6105 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2442 -0.0651 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0138 -0.3706 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0055 -0.8980 -0.6324 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0210 -0.3840 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5816 2.2369 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1305 0.1087 -0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1726 -1.3021 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3282 1.1685 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8630 -1.0005 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9425 0.3517 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3567 -0.8464 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4198 0.5451 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9611 0.4652 -1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4887 -1.0707 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7334 1.0618 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6619 0.3168 0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8581 -0.2569 -1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0303 -2.0426 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7865 -2.8280 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3154 3.4670 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 -2.2376 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6825 -1.2447 -2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 28 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 15 2 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 15 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid
4.2 InChl
InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1
4.3 InChlKey
HJCMDXDYPOUFDY-WHFBIAKZSA-N
4.4 Canonical SMILES
CC(C(=O)NC(CCC(=O)N)C(=O)O)N
4.5 lsomeric SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)N)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