3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 1 0 0 0 0 0999 V2000
-2.7737 -0.3728 -0.6713 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6866 2.3552 -0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5886 2.8149 1.4541 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7634 0.0655 1.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9234 0.5169 0.2433 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3764 -2.7975 -1.5104 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0497 1.0494 1.2587 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1130 -0.8683 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7640 -0.0638 1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7238 -0.7900 1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5582 -1.3001 -1.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1151 -2.0592 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0058 0.2548 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8406 2.1662 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2063 0.0698 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2885 -1.9132 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0180 -0.3170 0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1739 -2.5834 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9033 -0.9873 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4813 -2.1204 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4757 3.4019 -1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1878 3.4785 -2.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6918 1.5170 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3324 0.3579 2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0828 -0.7967 2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5765 0.4558 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8896 -2.0714 -2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5121 -0.4580 -2.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5797 -1.6941 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0408 -1.7934 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0483 -2.6268 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2840 -2.7397 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9183 0.4415 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0621 0.0146 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7903 1.2001 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 -2.2830 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3602 0.5607 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8331 -3.4653 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9198 -0.6171 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5383 3.1874 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2206 4.3551 -0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7760 4.2701 -3.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4209 2.5258 -3.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1249 3.6738 -2.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3247 -2.4628 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0714 -3.6198 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 26 1 0 0 0 0
6 20 1 0 0 0 0
6 45 1 0 0 0 0
6 46 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
4.2 InChl
InChI=1S/C16H24N2O4/c1-5-21-14(19)13(18-15(20)22-16(2,3)4)10-11-6-8-12(17)9-7-11/h6-9,13H,5,10,17H2,1-4H3,(H,18,20)/t13-/m0/s1
4.3 InChlKey
YGUWRFUPGXSHNX-ZDUSSCGKSA-N
4.4 Canonical SMILES
CCOC(=O)C(CC1=CC=C(C=C1)N)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)N)NC(=O)OC(C)(C)C
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
