3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
0.4551 -2.9446 -0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5560 -2.2675 -0.6289 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9511 1.4267 -1.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5304 -0.5314 0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1336 0.1989 1.1316 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7934 1.5327 -0.5170 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8933 -0.5602 -0.2135 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6533 0.1578 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0302 0.6084 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3944 -1.9907 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3445 0.4754 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4257 1.4190 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7870 0.3752 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1886 0.7863 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5415 1.5288 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3263 -0.8695 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8960 1.4333 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6809 -0.9649 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4658 0.1865 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0728 -0.0795 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7215 -0.4865 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 1.0548 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9078 -1.2418 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1867 -0.4177 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8234 1.9367 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2108 0.6300 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1122 2.5074 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7600 -1.7921 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5072 2.3299 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1270 -1.9363 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8222 -3.8488 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5208 0.1120 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 31 1 0 0 0 0
2 10 2 0 0 0 0
3 11 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 24 1 0 0 0 0
6 12 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 12 2 0 0 0 0
11 13 1 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-benzamido-3-(1H-imidazol-5-yl)propanoic acid
4.2 InChl
InChI=1S/C13H13N3O3/c17-12(9-4-2-1-3-5-9)16-11(13(18)19)6-10-7-14-8-15-10/h1-5,7-8,11H,6H2,(H,14,15)(H,16,17)(H,18,19)/t11-/m0/s1
4.3 InChlKey
AUDPUFBIVWMAED-NSHDSACASA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)NC(CC2=CN=CN2)C(=O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)O
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
