3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
0.0920 2.2690 0.0324 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 -2.0479 0.7043 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3373 0.7056 0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0466 -2.5803 0.7464 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0657 -2.5371 -1.3191 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4851 -0.6286 0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0402 0.0258 -1.3634 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0803 -0.3183 0.6279 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8520 0.9787 0.3924 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2619 0.0151 -1.2624 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4073 0.9584 1.2362 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8589 0.4378 1.3199 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2629 -0.9256 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1169 -0.5944 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9939 0.3886 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6851 1.8748 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3737 0.1569 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3904 -2.0015 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1009 0.3886 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9340 1.1497 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6476 0.5727 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2330 0.5145 -1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5523 1.1976 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0706 1.1006 2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2463 0.4130 2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0579 2.4315 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1955 2.2586 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6385 1.8237 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5850 -0.9082 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4439 0.6417 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0816 2.1693 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3688 1.2140 -1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2508 -3.5232 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3267 2.2630 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4292 0.6944 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5919 1.0872 0.3553 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 17 1 0 0 0 0
3 21 1 0 0 0 0
4 18 1 0 0 0 0
4 33 1 0 0 0 0
5 18 2 0 0 0 0
6 19 2 0 0 0 0
7 21 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
9 28 1 0 0 0 0
10 22 3 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 18 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
19 20 1 0 0 0 0
20 22 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 23 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7R)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12-/m1/s1
4.3 InChlKey
RRYMAQUWDLIUPV-BXKDBHETSA-N
4.4 Canonical SMILES
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC#N)SC1)C(=O)O
4.5 lsomeric SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC#N)SC1)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
