3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 35 0 1 0 0 0 0 0999 V2000
-0.5225 2.4185 0.5703 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4650 2.9763 -0.4435 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3424 -0.1572 -1.6674 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1400 0.5041 1.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8861 -0.1952 0.3040 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5146 -1.1835 -0.3377 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7405 0.2548 0.2822 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7184 -1.2825 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3164 0.2077 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9849 0.6247 -0.1365 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7648 -2.2209 1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8084 -1.6997 -1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7072 2.1143 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1975 -0.5229 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1868 -1.4225 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3780 -0.2346 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6740 -0.1815 -0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1223 0.8109 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2914 0.4905 1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7128 -1.3797 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0659 0.4676 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8577 -2.4483 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4939 -1.8255 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2620 -3.1840 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8302 -1.7062 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2217 -2.7112 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4690 -1.0276 -1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8461 -0.4356 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1972 -1.2290 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9212 -2.4666 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7903 -1.7264 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3706 3.3869 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5560 0.5238 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9247 -1.1638 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5116 1.1657 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8227 -0.3898 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 32 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 16 2 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 28 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 31 1 0 0 0 0
7 17 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
14 15 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
4.2 InChl
InChI=1S/C10H19N3O4/c1-6(2)3-7(10(16)17)13-9(15)5-12-8(14)4-11/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t7-/m0/s1
4.3 InChlKey
XPJBQTCXPJNIFE-ZETCQYMHSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)O)NC(=O)CNC(=O)CN
4.5 lsomeric SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)CNC(=O)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
