3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
-3.5274 -1.0480 0.0921 P 0 0 0 0 0 0 0 0 0 0 0 0
0.2673 0.9443 1.6917 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8476 -0.4872 0.8202 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7885 -1.9116 1.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3217 3.0795 0.9445 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7292 -1.7178 -1.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7744 2.3687 -1.4416 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1142 1.2983 -0.6753 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0904 0.1021 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2205 0.9485 -1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4846 0.4311 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0986 -0.0627 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1644 1.8857 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0415 0.3805 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9392 -1.4084 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8508 -0.5513 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7483 -2.3402 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7041 -1.9116 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6579 -0.6806 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2129 -0.3638 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0125 0.5860 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8153 1.8630 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0043 1.1338 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4284 0.8811 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1338 3.1516 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5721 2.7383 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1666 1.4374 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1990 -1.7521 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5953 -0.2177 1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6343 -3.3995 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4664 1.3440 2.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6013 -1.0944 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1440 -2.7943 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3342 -2.6371 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 6 2 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 31 1 0 0 0 0
3 32 1 0 0 0 0
4 33 1 0 0 0 0
5 13 2 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-amino-2-benzyl-4-phosphonobutanoic acid
4.2 InChl
InChI=1S/C11H16NO5P/c12-11(10(13)14,6-7-18(15,16)17)8-9-4-2-1-3-5-9/h1-5H,6-8,12H2,(H,13,14)(H2,15,16,17)/t11-/m0/s1
4.3 InChlKey
ISDPXZKXSZVIEF-NSHDSACASA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C[C@@](CCP(=O)(O)O)(C(=O)O)N
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
