3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-0.7028 1.1939 -1.6963 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2661 0.0799 2.7120 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2666 0.3533 -0.9703 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8890 -0.2047 2.9069 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7613 -2.1368 1.6900 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2661 0.8190 1.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9375 -1.8039 -1.3185 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7147 2.2778 -0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8707 -1.2836 -1.1880 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0940 0.6581 0.8745 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8251 1.1082 0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8913 0.9338 -0.8375 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3956 0.9360 -1.4789 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6787 1.7563 0.0211 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6814 1.6810 0.7490 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0264 0.6758 1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2487 -0.0357 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9607 0.0482 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4913 0.8318 -1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2912 -0.6257 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6566 -0.9314 1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9950 0.7396 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0249 0.1648 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0086 -1.2809 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5393 -0.1031 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1961 -2.2725 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6554 -3.4824 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7157 -3.1440 -1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6950 3.0471 -1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2353 2.6810 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9533 2.6193 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7000 0.2597 -2.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0414 1.7769 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7740 0.9693 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1987 -1.3212 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6227 -1.1996 0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1647 -0.7649 3.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3732 -2.1486 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 -4.4766 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3818 -3.7091 -1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3768 0.7739 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0732 1.8979 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5627 4.0970 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5726 2.9490 -2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6999 2.7304 -0.8632 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 16 2 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 37 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 24 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 25 2 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
11 34 1 0 0 0 0
12 23 2 0 0 0 0
13 25 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 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 32 1 0 0 0 0
19 33 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 26 2 0 0 0 0
26 27 1 0 0 0 0
26 38 1 0 0 0 0
27 28 2 0 0 0 0
27 39 1 0 0 0 0
28 40 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1
4.3 InChlKey
JFPVXVDWJQMJEE-IZRZKJBUSA-N
4.4 Canonical SMILES
CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O
4.5 lsomeric SMILES
CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)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
