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
-6.3738 -2.1405 1.0747 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.9754 0.2316 0.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3117 1.1052 1.8724 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5912 3.0175 0.6836 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6230 -1.0489 -1.0740 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1230 1.1669 -0.5979 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3282 0.9049 -0.5123 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6336 1.0381 -1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9023 1.2750 -1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8552 -0.8856 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7894 0.2633 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4341 1.8040 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3805 -1.3024 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0034 -0.4353 1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0749 -2.0252 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8820 0.0147 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0130 -1.0564 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6343 0.8663 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0816 -1.7730 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7027 0.1499 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9264 -1.1698 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2114 -0.1323 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9227 2.0916 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4688 0.6770 -2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8355 2.3112 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9698 0.6228 -2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4455 1.9832 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6702 -1.8701 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6810 -0.4272 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2583 -1.9509 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6245 -0.0896 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5358 0.4134 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7232 -1.2410 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 -1.6570 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3963 -2.5565 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7624 -2.7862 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3602 -1.5380 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4739 1.8945 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2416 -2.8006 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3519 0.6347 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3720 1.6887 2.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 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
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-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)8-10-4-6-12(16)7-5-10/h4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19)
4.3 InChlKey
RWFDAYQTXHFBKT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCC(CC1=CC=C(C=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
