3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-1.5248 0.7935 -2.2213 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8401 -3.3106 0.6495 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2081 0.8334 2.4167 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7902 -2.1663 -2.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2255 -1.7807 1.5868 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7830 -0.1741 2.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8438 1.6257 1.8500 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5410 2.6506 -0.5420 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2890 0.8395 0.3209 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6964 1.3473 -0.1788 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8618 1.2859 -0.5475 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2597 -1.4353 -0.4232 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1360 -3.6189 -0.6566 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8044 1.7413 -0.7081 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5751 1.9628 0.2002 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3689 1.1475 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3622 0.0224 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8863 -0.2298 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2723 0.2858 -2.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1237 -1.0588 -1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8885 -0.6269 1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7675 1.2474 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9680 0.5781 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1549 -0.8744 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2686 -1.6987 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2009 -2.7331 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5632 3.3464 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4345 2.6307 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4374 3.0123 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8602 1.1356 -2.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2942 -0.4865 -3.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8143 0.9759 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5919 -1.4297 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8731 -0.4583 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1589 -2.7168 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5463 -2.2486 2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3441 -1.4727 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0520 -4.6146 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9550 -3.3197 -1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5272 3.2064 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3192 4.4121 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6214 2.9999 -2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 16 2 0 0 0 0
4 20 1 0 0 0 0
4 35 1 0 0 0 0
5 21 1 0 0 0 0
5 36 1 0 0 0 0
6 21 2 0 0 0 0
7 22 2 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 15 1 0 0 0 0
10 22 1 0 0 0 0
10 32 1 0 0 0 0
11 23 2 0 0 0 0
12 24 1 0 0 0 0
12 26 2 0 0 0 0
13 26 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 37 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C14H15N5O6S2/c1-25-18-7(6-4-27-14(15)16-6)10(21)17-8-11(22)19-9(13(23)24)5(2-20)3-26-12(8)19/h4,8,12,20H,2-3H2,1H3,(H2,15,16)(H,17,21)(H,23,24)/b18-7-/t8-,12-/m1/s1
4.3 InChlKey
FHYWAOQGXIZAAF-GHXIOONMSA-N
4.4 Canonical SMILES
CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CO)C(=O)O
4.5 lsomeric SMILES
CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CO)C(=O)O
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
