3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 20 0 1 0 0 0 0 0999 V2000
1.9716 -0.3284 0.0534 P 0 0 0 0 0 0 0 0 0 0 0 0
1.8068 -0.9774 -1.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5365 -1.5683 0.9270 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8255 0.9027 0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0254 -0.6987 1.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4315 -0.9155 -1.1241 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2827 0.8604 -0.2140 N 0 0 1 0 0 0 0 0 0 0 0 0
0.2962 -0.1684 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7051 1.0368 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4074 2.1438 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3994 -0.2871 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2782 0.1111 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1797 -1.1472 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1843 1.7404 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8569 1.4123 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2313 2.2376 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7455 2.3350 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2549 2.9773 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6106 -1.1461 -1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4709 -1.8431 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4871 -1.5547 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 8 1 0 0 0 0
2 19 1 0 0 0 0
3 20 1 0 0 0 0
5 11 1 0 0 0 0
5 21 1 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[methyl(phosphonomethyl)amino]acetic acid
4.2 InChl
InChI=1S/C4H10NO5P/c1-5(2-4(6)7)3-11(8,9)10/h2-3H2,1H3,(H,6,7)(H2,8,9,10)
4.3 InChlKey
SGVDYFNFBJGOHB-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CC(=O)O)CP(=O)(O)O
4.5 lsomeric SMILES
-
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