3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
-2.3834 -0.8725 0.1580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6912 2.2929 -1.6638 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4214 -1.0694 1.0838 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5497 2.0149 1.9367 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6328 3.5424 0.6687 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3004 0.4170 -2.0845 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5175 -1.5766 -0.2355 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6109 -1.2903 -0.4125 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1273 0.4831 -0.0873 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1647 -2.1342 -1.4334 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3202 0.3633 0.2380 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3876 -1.9142 0.1093 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9883 0.3839 -0.2562 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2990 0.0077 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1861 -2.2645 1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0136 1.1485 -1.1449 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3407 -1.4799 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7218 1.5950 -0.4427 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8503 -1.1995 -0.3530 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0226 2.4822 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1013 -0.7212 0.4287 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0855 -0.0216 -0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1106 0.0239 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6974 0.1477 1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4269 -0.4715 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5468 0.1130 1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0592 -2.7694 -0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2373 0.9434 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0958 0.7326 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1548 -0.1336 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8159 -1.8206 2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3950 -3.3274 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7427 0.5148 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1475 2.2353 -1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0125 0.0459 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0832 2.7420 -2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1875 -1.7299 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5969 -1.6143 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6901 0.9657 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3797 -0.5849 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3499 1.1389 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5500 0.2972 2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9095 -0.3344 2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3011 -2.5080 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6754 -2.9315 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7599 2.6184 2.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3510 1.2554 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2768 0.0850 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4592 -0.4695 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7367 1.1473 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 16 1 0 0 0 0
2 36 1 0 0 0 0
3 17 2 0 0 0 0
4 20 1 0 0 0 0
4 46 1 0 0 0 0
5 20 2 0 0 0 0
6 22 2 0 0 0 0
7 25 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
9 35 1 0 0 0 0
10 19 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 23 1 0 0 0 0
11 25 1 0 0 0 0
11 47 1 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-acetamido-2-amino-3-methylbutanoyl)amino]-3-hydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid
4.2 InChl
InChI=1S/C15H24N4O7/c1-6(4-17-7(2)20)11(16)14(23)18-12(15(24)25)13(22)8-5-19-9(21)3-10(19)26-8/h6,8,10-13,22H,3-5,16H2,1-2H3,(H,17,20)(H,18,23)(H,24,25)/t6?,8-,10+,11?,12?,13?/m1/s1
4.3 InChlKey
VXEIXZSLBQUUHO-KEZBNFCXSA-N
4.4 Canonical SMILES
CC(CNC(=O)C)C(C(=O)NC(C([C@H]1CN2[C@@H](O1)CC2=O)O)C(=O)O)N
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
