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
-4.0128 0.8287 1.4814 I 0 0 0 0 0 0 0 0 0 0 0 0
2.6948 -0.1081 -0.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5907 3.5901 -0.6836 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4270 -0.0419 1.3671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4438 3.7132 0.2945 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7297 0.9824 -0.5943 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6848 -0.8748 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5264 1.5134 -0.1176 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7069 0.9819 -0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2109 -0.0502 1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8066 -1.1726 -0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0420 -2.1717 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1015 -0.4257 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5981 0.2509 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5201 3.0348 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0477 -0.6969 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4829 -1.4748 -1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3753 -2.0171 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8105 -2.7952 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7567 -3.0664 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6341 1.2400 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4406 0.9992 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5721 1.6513 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4192 0.9810 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 0.0011 2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1440 -0.4812 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2368 -0.2430 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4224 -1.7233 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6095 -1.7610 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4169 -2.0622 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4168 -2.6197 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8138 -2.9019 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 1.1833 -1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7434 -1.2827 -2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1093 -2.2542 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3284 -3.6121 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0114 -4.0945 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5512 4.5702 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
3 38 1 0 0 0 0
4 14 2 0 0 0 0
5 15 2 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
9 13 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 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 16 1 0 0 0 0
13 17 2 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-3-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
4.2 InChl
InChI=1S/C14H18INO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
4.3 InChlKey
CAPUJMUOMAUNOD-LLVKDONJSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1=CC=CC=C1I)C(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1I)C(=O)O
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
