3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
0.7216 0.2405 -0.2337 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4854 2.5042 0.8400 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5729 2.0039 0.1301 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7731 0.9530 -1.8252 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4770 0.1289 0.2267 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2650 -2.3119 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6884 -0.8485 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8975 0.2610 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3713 -2.6076 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8549 -2.6423 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4177 1.6543 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5330 0.4855 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8040 0.5656 -1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1017 0.2382 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7374 1.2036 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6570 -1.0275 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9440 0.8994 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8635 -1.3319 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5070 -0.3683 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9713 -2.9586 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6359 -0.6719 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7509 -0.7419 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0648 0.1622 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6309 -2.0542 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3676 -2.3569 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2056 -3.6744 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7427 -3.7309 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6684 -2.2348 1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0713 -2.3071 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1384 -0.1358 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7671 1.6325 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7082 -0.0062 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8548 3.3976 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3066 2.1935 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1632 -1.7862 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4447 1.6493 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3017 -2.3192 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4462 -0.6054 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 33 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
4.2 InChl
InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)
4.3 InChlKey
USPFMEKVPDBMCG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)O)NC(=O)OCC1=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
