3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
4.7437 0.8888 0.2982 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6874 -0.1385 -0.4286 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5139 0.7975 -2.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9435 -2.5208 0.3998 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1201 0.6827 -0.5512 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9850 0.4107 1.6469 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2847 2.2457 0.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1352 0.0543 -0.3128 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3730 0.1041 -0.0575 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6399 -0.4783 -0.4736 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0110 2.1958 0.4626 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8029 -0.6475 1.0508 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3873 -1.2012 -0.8368 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4519 0.0422 1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5346 -2.1304 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6386 -2.3329 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3785 0.4487 -0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7243 -1.4867 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0085 -0.5221 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9406 0.1965 -0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1416 0.0735 1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8046 1.7175 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0482 1.6005 1.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3961 -0.5387 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5290 -1.0990 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3040 -0.4673 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5439 1.0821 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0403 -2.6123 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4851 -2.6548 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3205 -2.3554 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1753 -3.3258 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2998 -1.5788 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3210 0.3575 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9783 -0.0793 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7452 -0.1312 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3766 -0.3373 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1153 -0.2177 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8259 2.0431 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5572 2.1777 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2528 1.9729 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0307 1.9199 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9133 3.2105 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8850 1.2293 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
2 9 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 43 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 33 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
4.2 InChl
InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1
4.3 InChlKey
SMOBCLHAZXOKDQ-ZJUUUORDSA-N
4.4 Canonical SMILES
C1CC(N2CC1N(C2=O)OS(=O)(=O)O)C(=O)NC3CCNCC3
4.5 lsomeric SMILES
C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)O)C(=O)NC3CCNCC3
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
