3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
3.8822 1.2517 -0.7122 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4654 -0.3331 0.4888 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1171 -2.5614 -2.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1225 0.0243 1.2142 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6093 -4.0869 -0.6066 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3390 -1.0310 2.3802 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6948 -0.6457 -0.4884 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8257 2.2070 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1992 -1.8549 0.1155 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9684 -1.5967 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2563 -1.0988 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2777 2.8015 1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9861 3.2921 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1548 1.4947 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6149 0.1937 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9408 -2.9463 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3925 -0.8198 1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6256 -0.0514 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7106 0.4727 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8186 1.8433 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6113 -0.4105 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8271 2.3307 -0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6197 0.0770 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7275 1.4476 -1.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0030 -2.2392 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7052 -2.5236 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2316 -0.8663 1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5901 -1.8523 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0205 -0.1699 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3424 -0.3833 -1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2195 3.0667 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3576 2.1462 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8268 3.7130 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0239 3.7714 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3339 2.8608 -2.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6967 4.0652 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1862 0.8914 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4060 0.8318 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9660 2.2252 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9606 -0.9657 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3789 0.6900 2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9448 -3.2943 -2.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1217 2.5413 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5362 -1.4806 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9109 3.3978 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3206 -0.6105 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5125 1.8270 -1.9264 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 17 1 0 0 0 0
2 18 1 0 0 0 0
3 16 1 0 0 0 0
3 42 1 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 17 2 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 17 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoic acid
4.2 InChl
InChI=1S/C17H23NO6/c1-17(2,3)24-16(22)18-13(15(20)21)9-10-14(19)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,20,21)/t13-/m0/s1
4.3 InChlKey
AJDUMMXHVCMISJ-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CCC(=O)OCC1=CC=CC=C1)C(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCC1=CC=CC=C1)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
