3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
-5.9590 0.8657 1.6516 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.9253 0.4742 0.1746 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 1.4212 1.4665 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8585 2.8693 -0.2319 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7083 -1.2526 -0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0218 0.9558 -0.9225 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4016 0.5279 -0.7532 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6968 0.3096 -1.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8121 0.7351 -1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8887 -0.4671 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7980 -0.3526 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6048 1.7356 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4738 -1.2240 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9781 0.3219 1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1894 -1.4248 1.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8693 -0.0556 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7078 0.4252 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9062 -1.7433 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7258 -0.1876 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9241 -2.3561 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8341 -1.5782 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2087 -0.3492 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0672 1.2555 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4824 -0.3219 -2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6691 1.6134 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9498 -0.1383 -2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2669 1.9101 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8241 -2.0017 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7148 -0.5385 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3986 -1.7370 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5528 0.9044 2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4494 1.0434 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7567 -0.3333 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5434 -0.8772 2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5698 -2.1845 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9280 -1.9782 2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6237 1.5093 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2021 -2.3604 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0079 -3.4389 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6214 -2.0715 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5734 2.2030 2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 41 1 0 0 0 0
4 12 2 0 0 0 0
5 16 2 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 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
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
17 19 1 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 21 2 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
4.2 InChl
InChI=1S/C15H20BrNO4/c1-15(2,3)21-14(20)17-9-11(13(18)19)7-10-5-4-6-12(16)8-10/h4-6,8,11H,7,9H2,1-3H3,(H,17,20)(H,18,19)
4.3 InChlKey
PALAEQFKVALUOR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCC(CC1=CC(=CC=C1)Br)C(=O)O
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
