3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 56 0 1 0 0 0 0 0999 V2000
4.4636 1.5543 -3.4774 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8355 -1.0999 -1.8078 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6730 0.1819 -0.4904 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6069 3.2001 1.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1576 0.0915 2.8926 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7888 3.1800 2.1120 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9872 -2.4785 0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7858 -1.2228 -2.0850 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0588 -3.0392 0.6045 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5669 0.6724 0.7629 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1839 -1.3568 1.7559 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9487 0.9366 0.0387 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8678 1.1674 1.1286 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4406 -0.5277 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5066 1.5695 -1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6646 -0.2307 1.0216 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3497 0.1699 1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8206 2.6069 1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3479 -1.4952 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6851 -0.5826 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6383 0.9535 1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7510 0.7861 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5903 1.2574 -1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9402 0.1595 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8344 -2.6705 1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6185 1.1024 -2.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9683 0.0041 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7945 -1.9265 -2.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9106 0.2111 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5398 -3.6500 2.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8077 0.4757 -1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8267 1.5147 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1721 0.5954 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7681 -0.9055 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5523 1.2082 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3954 2.6533 -1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2602 1.4282 -2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2552 0.7919 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4536 -0.5627 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0651 1.1158 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1014 1.8829 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7912 -1.1700 2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6176 4.1169 1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6675 1.7445 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0780 -0.2121 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8940 -0.4839 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5722 -1.5819 -3.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1073 -1.8262 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1162 -2.9713 -2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7587 0.6320 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3351 -0.7952 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6066 0.8514 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3654 -3.3892 3.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 -4.6585 2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6132 -3.6311 2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6080 0.3549 -2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 19 1 0 0 0 0
2 28 1 0 0 0 0
3 20 1 0 0 0 0
3 29 1 0 0 0 0
4 18 1 0 0 0 0
4 43 1 0 0 0 0
5 17 2 0 0 0 0
6 18 2 0 0 0 0
7 19 2 0 0 0 0
8 20 2 0 0 0 0
9 25 2 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 25 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
16 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
21 41 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 44 1 0 0 0 0
24 27 2 0 0 0 0
24 45 1 0 0 0 0
25 30 1 0 0 0 0
26 31 2 0 0 0 0
27 31 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S)-2-[[(2R)-2-acetamido-3-(3-fluorophenyl)propanoyl]amino]-5-methoxy-4-methoxycarbonyl-3-methyl-5-oxopentanoic acid
4.2 InChl
InChI=1S/C20H25FN2O8/c1-10(15(19(28)30-3)20(29)31-4)16(18(26)27)23-17(25)14(22-11(2)24)9-12-6-5-7-13(21)8-12/h5-8,10,14-16H,9H2,1-4H3,(H,22,24)(H,23,25)(H,26,27)/t10-,14+,16+/m0/s1
4.3 InChlKey
FJUZEZRZKVMAMD-DRZCJDIDSA-N
4.4 Canonical SMILES
CC(C(C(=O)OC)C(=O)OC)C(C(=O)O)NC(=O)C(CC1=CC(=CC=C1)F)NC(=O)C
4.5 lsomeric SMILES
C[C@H]([C@H](C(=O)O)NC(=O)[C@@H](CC1=CC(=CC=C1)F)NC(=O)C)C(C(=O)OC)C(=O)OC
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
