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
1.8868 2.6848 -0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8632 1.8480 0.4004 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1195 -0.2906 1.9306 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6105 0.3640 -0.1714 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1615 -2.1788 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7437 -0.7471 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0210 0.3059 0.1124 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1386 -2.7336 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7607 -2.2675 -1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6959 1.6677 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3566 0.0560 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7676 0.1387 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7166 -0.6453 0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0838 0.9973 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0415 -0.5675 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4088 1.0752 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3875 0.2927 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8358 -2.7965 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7803 -0.3850 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7923 -0.8014 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1273 0.0078 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1277 -2.6565 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4193 -2.2253 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8658 -3.7949 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0372 -2.0865 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6437 -1.5990 -2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5942 -3.2877 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3519 0.6175 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4626 -1.3241 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3614 1.6498 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3528 3.5480 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8035 -1.1774 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6805 1.7511 -1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4195 0.3546 -0.8630 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 28 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 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
2-benzamido-4-methylpentanoic acid
4.2 InChl
InChI=1S/C13H17NO3/c1-9(2)8-11(13(16)17)14-12(15)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17)
4.3 InChlKey
POLGZPYHEPOBFG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)O)NC(=O)C1=CC=CC=C1
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
