3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
4.4881 2.2776 0.9624 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8955 1.7337 0.2249 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9735 -0.1961 0.9110 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0830 -1.4346 0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2087 -3.2826 1.1697 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6841 -1.0925 -2.7268 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6901 -1.5298 -1.7593 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5750 -3.6294 0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5894 1.2086 2.6940 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0597 -2.1004 -0.1456 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1972 -2.9810 -0.1083 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8495 -3.1118 -1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2034 -2.5937 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9681 -1.3198 1.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5315 -1.8511 -1.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2321 -2.4967 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4624 -1.7043 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2536 -0.4423 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7716 1.0181 1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7987 2.1111 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4403 0.4142 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7934 -0.1406 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0021 2.7280 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6204 2.4868 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1760 1.5873 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5289 1.0327 -1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7202 1.8967 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0280 3.7537 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6462 3.5125 -1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8500 4.1458 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8364 -3.9759 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6167 -3.8963 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 -3.4276 -2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2118 -1.1239 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0148 -1.4064 2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7738 -1.2241 2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5697 -2.0751 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8295 -2.4829 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0183 0.1847 2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6486 -0.8052 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3238 2.2607 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9520 1.2740 -2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1152 -0.2720 -3.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2922 2.8105 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9574 4.2578 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2625 3.8303 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8702 4.9443 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
3 14 1 0 0 0 0
3 19 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 13 2 0 0 0 0
6 15 1 0 0 0 0
6 43 1 0 0 0 0
7 15 2 0 0 0 0
8 16 2 0 0 0 0
9 19 2 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 39 1 0 0 0 0
22 26 2 0 0 0 0
22 40 1 0 0 0 0
23 28 1 0 0 0 0
24 29 2 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
26 42 1 0 0 0 0
27 44 1 0 0 0 0
28 30 2 0 0 0 0
28 45 1 0 0 0 0
29 30 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-5-(2,6-dichlorobenzoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
4.2 InChl
InChI=1S/C20H17Cl2NO7/c21-13-7-4-8-14(22)18(13)19(27)29-11-16(24)15(9-17(25)26)23-20(28)30-10-12-5-2-1-3-6-12/h1-8,15H,9-11H2,(H,23,28)(H,25,26)/t15-/m0/s1
4.3 InChlKey
FKJMFCOMZYPWCO-HNNXBMFYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)NC(CC(=O)O)C(=O)COC(=O)C2=C(C=CC=C2Cl)Cl
4.5 lsomeric SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)C2=C(C=CC=C2Cl)Cl
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
