3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
2.2438 2.4028 2.0058 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4517 2.8013 -2.6541 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9416 0.0145 -1.8659 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5187 2.9849 -0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9751 3.7390 0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3243 -1.3708 -2.7323 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7029 1.1863 2.9601 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7321 0.6546 0.7538 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2782 -1.9157 -0.6885 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6572 0.2123 0.0571 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2178 -1.9660 0.3750 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6520 -1.9012 -1.1230 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5484 -2.8755 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1563 -0.4615 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0140 1.5756 0.3751 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9828 -4.2985 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0034 -2.8811 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7324 1.6664 1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8215 2.5303 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1937 -1.6442 -1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4446 1.9530 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1655 -1.6755 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1443 1.1134 1.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2742 -1.4183 -1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4249 -2.0084 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6159 -1.7601 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5167 -1.4627 -1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8167 2.6117 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5242 -2.3038 2.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8589 -1.8126 0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7599 -2.3562 2.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9289 -2.1102 2.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6768 2.3196 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2738 2.5233 -1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9941 1.9393 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5911 2.1431 -1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4514 1.8510 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6672 -2.1819 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5583 -2.5599 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6999 1.9297 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6282 -4.9879 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9886 -4.3500 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9063 -4.6645 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4735 -1.9032 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5967 -3.6089 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0663 -3.1434 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0846 -2.0961 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0102 -0.2650 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1577 1.1252 2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8060 2.7145 2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1875 1.2670 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4782 1.4194 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2041 -1.1875 -2.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4079 -1.2686 -1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6229 -2.4999 2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7800 -1.6203 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6169 0.8302 2.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8051 -2.5888 4.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8910 -2.1492 2.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6631 1.7107 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9462 2.0725 -2.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4766 1.5533 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 34 1 0 0 0 0
3 14 2 0 0 0 0
4 21 1 0 0 0 0
4 28 1 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 23 1 0 0 0 0
7 57 1 0 0 0 0
8 23 2 0 0 0 0
9 12 1 0 0 0 0
9 20 1 0 0 0 0
9 47 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 48 1 0 0 0 0
11 22 2 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 23 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 24 1 0 0 0 0
24 27 2 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 29 2 0 0 0 0
26 27 1 0 0 0 0
26 30 2 0 0 0 0
27 54 1 0 0 0 0
28 33 2 0 0 0 0
28 34 1 0 0 0 0
29 31 1 0 0 0 0
29 55 1 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
31 32 2 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
33 35 1 0 0 0 0
34 36 2 0 0 0 0
35 37 2 0 0 0 0
35 60 1 0 0 0 0
36 37 1 0 0 0 0
36 61 1 0 0 0 0
37 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxopentanoic acid
4.2 InChl
InChI=1S/C26H25F2N3O6/c1-14(2)23(31-25(35)19-11-10-15-6-3-4-9-18(15)29-19)26(36)30-20(12-22(33)34)21(32)13-37-24-16(27)7-5-8-17(24)28/h3-11,14,20,23H,12-13H2,1-2H3,(H,30,36)(H,31,35)(H,33,34)/t20-,23-/m0/s1
4.3 InChlKey
OOBJCYKITXPCNS-REWPJTCUSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)NC(CC(=O)O)C(=O)COC1=C(C=CC=C1F)F)NC(=O)C2=NC3=CC=CC=C3C=C2
4.5 lsomeric SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC1=C(C=CC=C1F)F)NC(=O)C2=NC3=CC=CC=C3C=C2
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
