3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
2.7742 -2.3749 1.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 1.0304 -1.7446 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0146 -1.9487 -0.6576 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9229 -2.8525 -1.8622 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1659 2.1669 1.6201 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4409 0.2682 -0.3858 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2208 -0.4894 1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2724 1.2697 0.4556 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5965 0.7043 -0.9722 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1021 -1.3924 0.5364 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7308 1.1838 -0.3643 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6593 -2.5780 -0.3366 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5705 4.3055 -0.1981 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7671 0.3191 0.1594 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5130 -2.6881 0.5176 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3273 -1.1245 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1140 0.5805 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5545 -2.8830 1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0261 2.9187 -0.3350 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3480 -2.7512 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0012 2.0507 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4104 2.7528 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2804 0.0549 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 1.4773 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8530 0.4750 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2479 -3.4733 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4083 -0.6278 0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2650 1.6631 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1529 0.1407 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3178 -2.3550 2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7032 -3.9455 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0659 2.6856 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0670 3.5746 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3557 2.7467 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4935 -2.5534 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3168 4.4219 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2315 4.9293 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1596 0.3814 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2181 -0.0654 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6937 0.4343 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 38 1 0 0 0 0
3 16 2 0 0 0 0
4 20 2 0 0 0 0
5 21 2 0 0 0 0
6 23 1 0 0 0 0
6 39 1 0 0 0 0
7 23 2 0 0 0 0
8 24 1 0 0 0 0
8 40 1 0 0 0 0
9 24 2 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
12 20 1 0 0 0 0
12 35 1 0 0 0 0
13 19 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
15 26 1 0 0 0 0
17 23 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 32 1 0 0 0 0
22 24 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-amino-4-[[(2S)-3-carboxy-1-oxo-1-[[(4R)-3-oxo-1,2-oxazolidin-4-yl]amino]propan-2-yl]-hydroxyamino]-4-oxobutanoic acid
4.2 InChl
InChI=1S/C11H16N4O9/c12-4(1-7(16)17)11(22)15(23)6(2-8(18)19)10(21)13-5-3-24-14-9(5)20/h4-6,23H,1-3,12H2,(H,13,21)(H,14,20)(H,16,17)(H,18,19)/t4-,5+,6-/m0/s1
4.3 InChlKey
GMTYMQUIHZRFIY-JKUQZMGJSA-N
4.4 Canonical SMILES
C1[C@H](C(=O)NO1)NC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CC(=O)O)N)O
4.5 lsomeric SMILES
-
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
