3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-1.6827 -2.1974 -0.9863 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7068 2.2859 -0.2373 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0214 -2.1000 1.8908 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4332 2.2043 0.3017 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1963 1.4316 -1.0882 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1493 1.6206 2.1019 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6989 -1.0847 1.3309 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9676 0.9717 0.7037 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0741 0.4024 -0.6160 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8283 -0.4419 -1.1482 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7036 -0.5244 -1.6699 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3492 0.2164 -1.7132 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0173 1.2337 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1921 0.2735 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8953 -0.8835 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4517 -2.1569 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0189 0.2343 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1892 -1.0789 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5675 1.4244 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0901 -0.6881 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4098 0.0173 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4625 -0.9362 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7610 -0.2242 0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3064 -0.4015 -2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1285 0.6477 -2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7944 -1.4377 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6161 -3.0361 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0491 -2.2856 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9801 -1.3828 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5373 -0.1781 1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6967 -1.1486 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2597 -1.4888 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7943 0.4881 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2309 0.8349 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6699 -1.7315 -0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0938 -1.3845 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3495 -1.8016 2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7119 2.9865 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5444 -0.6293 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 13 2 0 0 0 0
3 18 1 0 0 0 0
3 37 1 0 0 0 0
4 19 1 0 0 0 0
4 38 1 0 0 0 0
5 17 2 0 0 0 0
6 19 2 0 0 0 0
7 23 1 0 0 0 0
7 39 1 0 0 0 0
8 23 2 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 25 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 20 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7R)-7-(4-carboxybutanoylamino)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C13H16N2O7S/c16-4-6-5-23-12-9(11(20)15(12)10(6)13(21)22)14-7(17)2-1-3-8(18)19/h9,12,16H,1-5H2,(H,14,17)(H,18,19)(H,21,22)/t9-,12-/m1/s1
4.3 InChlKey
GRQXHIBWEUNUHL-BXKDBHETSA-N
4.4 Canonical SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CCCC(=O)O)C(=O)O)CO
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
