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
5.0772 0.8786 -0.0199 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4797 -0.2806 1.8980 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5839 1.1994 -1.1689 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3083 -1.2896 -1.2519 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5405 -1.1700 0.6528 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7116 -0.6980 -0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8116 -0.5048 0.3874 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2725 2.7441 0.2838 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0032 -0.1690 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2399 -0.7235 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2998 1.2832 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0016 -1.8351 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0626 -1.0424 -1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7782 1.6992 -1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0310 2.3711 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5525 -0.7040 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6444 -1.2508 -0.0197 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8218 -2.7388 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1877 0.6778 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4354 1.2939 0.3946 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7146 0.8765 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9166 -0.6172 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0710 -0.3138 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9772 -2.0141 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1799 -1.6243 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4386 -2.7747 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0188 -1.3699 -2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3756 -1.8842 -1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7402 -0.2359 -2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5592 2.0973 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2246 0.9281 -1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0449 2.5114 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4543 3.3336 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9534 2.5145 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4473 2.1309 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6476 -1.0743 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4972 -1.0900 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9701 -2.9421 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6935 -3.1272 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0611 -3.3000 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3302 -0.8295 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4926 1.0237 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6925 1.1566 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5963 1.3637 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4064 3.0327 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1966 3.0170 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4327 -2.2594 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 16 2 0 0 0 0
3 19 2 0 0 0 0
4 22 1 0 0 0 0
4 47 1 0 0 0 0
5 22 2 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 36 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
7 41 1 0 0 0 0
8 20 1 0 0 0 0
8 45 1 0 0 0 0
8 46 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid
4.2 InChl
InChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/t7-,8+/m1/s1
4.3 InChlKey
IVBOUFAWPCPFTQ-SFYZADRCSA-N
4.4 Canonical SMILES
CC(C(=O)NC1C(SC1(C)C)(C)C)NC(=O)C(CC(=O)O)N
4.5 lsomeric SMILES
C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N
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
