3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
0.4381 2.5086 -1.6389 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6320 0.5831 2.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7780 -0.3586 0.7987 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8092 0.7137 -1.7130 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5911 1.0782 2.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7615 0.3462 1.9512 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5298 -2.6093 0.9204 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6954 -2.2669 -1.5330 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7934 1.5023 -0.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0581 1.1625 -1.9135 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2413 -2.7584 1.2004 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3081 1.8202 0.8142 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6477 1.3412 0.1407 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5351 0.2359 -0.6618 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1490 -0.7554 -2.7978 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5168 2.8072 0.1417 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7118 2.1779 0.8910 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6360 1.3655 1.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6119 1.5929 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1631 2.0606 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3645 2.7828 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6203 1.9204 -1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3805 0.7617 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5722 0.5151 0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4180 -0.2560 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5510 -1.3127 1.5537 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9341 -1.5673 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0905 0.4385 -2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0028 -0.8570 1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7997 -2.2738 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8683 -3.4852 -1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0399 -3.4328 -1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3105 -3.2100 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4649 -4.5381 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0247 1.9671 -0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2902 3.8345 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2439 2.8948 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5640 3.8585 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6826 2.4341 -2.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6309 1.3564 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9394 2.7739 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2458 1.9212 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1567 -1.4165 2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1078 0.1264 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6215 -1.5780 2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4087 -0.7831 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0153 -1.9630 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1530 -4.2948 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3193 -1.3205 -2.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0237 -1.1100 -3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5242 -4.1075 -2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1121 -5.1854 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4844 -5.0142 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8781 -4.3980 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2321 2.9549 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9605 2.0545 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8386 1.2897 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 18 2 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 23 2 0 0 0 0
6 24 2 0 0 0 0
7 26 1 0 0 0 0
7 33 1 0 0 0 0
8 27 1 0 0 0 0
8 32 1 0 0 0 0
9 14 1 0 0 0 0
9 35 1 0 0 0 0
10 28 2 0 0 0 0
11 33 2 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
13 40 1 0 0 0 0
14 25 2 0 0 0 0
15 28 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
19 20 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
24 25 1 0 0 0 0
25 27 1 0 0 0 0
26 29 1 0 0 0 0
26 43 1 0 0 0 0
27 30 2 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
30 31 1 0 0 0 0
30 47 1 0 0 0 0
31 32 2 0 0 0 0
31 48 1 0 0 0 0
32 51 1 0 0 0 0
33 34 1 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-acetyloxyethyl (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-carboxylate
4.2 InChl
InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13-/t10?,14-,18-/m1/s1
4.3 InChlKey
KEJCWVGMRLCZQQ-YJBYXUATSA-N
4.4 Canonical SMILES
CC(OC(=O)C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CC=CO3)COC(=O)N
4.5 lsomeric SMILES
CC(OC(=O)C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CC=CO3)COC(=O)N
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
