3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
-4.7400 1.0591 -2.1521 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2986 2.8042 -1.9968 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6391 -0.6642 -1.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5575 -5.6225 -0.6961 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9884 -4.8083 1.3800 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1106 0.2025 0.9823 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8135 1.5903 0.6841 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1042 2.4170 0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6620 2.0932 1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3101 1.9229 0.0362 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6924 1.5922 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5462 2.7684 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0387 1.9919 -1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9959 -0.8098 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1928 0.3913 1.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4416 2.3307 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3733 -2.1563 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1915 0.6673 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4422 -0.0710 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6912 1.8682 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2558 -3.2911 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4874 0.1876 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6343 0.5548 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5904 -0.6428 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6408 -4.6240 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8839 0.0920 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8401 -1.1056 -1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9868 -0.7381 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4996 1.6655 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8864 3.4620 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3837 2.4127 1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6398 3.1911 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8305 1.8143 2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5266 0.8810 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4170 -0.0255 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8029 2.7186 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4109 2.4155 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3842 3.8193 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6196 -0.1929 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0613 3.2663 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4022 -2.0919 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7204 -2.3506 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8173 -1.0092 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2619 2.4558 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9137 -3.0965 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2240 -3.3632 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5703 1.1177 -3.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5721 1.2013 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7066 -0.9389 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7769 0.3781 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9205 -1.7521 -2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9598 -1.0985 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8071 -6.4911 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 47 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 25 1 0 0 0 0
4 53 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
14 17 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 25 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 26 1 0 0 0 0
23 48 1 0 0 0 0
24 27 2 0 0 0 0
24 49 1 0 0 0 0
26 28 2 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4S)-4-(3-carboxypropanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
4.2 InChl
InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,19+/m1/s1
4.3 InChlKey
DOBNVUFHFMVMDB-BEFAXECRSA-N
4.4 Canonical SMILES
CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O)C(=O)O
4.5 lsomeric SMILES
C[C@H](C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O)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
