3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-1.7741 0.9202 -2.4039 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6883 -3.2925 0.2094 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8411 0.2049 2.2164 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3473 -0.7261 1.8291 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1798 1.3029 2.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6872 -2.4433 0.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9629 2.8175 0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7221 0.4553 0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2215 1.2688 -0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3996 1.4984 -0.1739 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0198 -1.1715 -0.4317 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0966 -3.2200 -0.9160 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2538 1.5572 -0.7763 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1237 1.7214 0.2651 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9258 0.6862 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6823 -0.4087 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4400 0.2620 -2.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0605 -0.5017 -1.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2265 1.1097 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2926 -1.3205 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5246 0.6368 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8294 -0.7918 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9716 -1.7678 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0577 -2.4855 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9722 3.6883 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9585 2.3971 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 2.7185 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4437 1.0617 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3337 -0.4065 -3.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0987 1.0855 -3.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8437 -1.2008 -1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7511 -1.3080 2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9940 -1.6945 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9250 -2.7830 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0856 -4.2345 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1405 3.5168 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9029 3.5412 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6378 4.7194 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 15 2 0 0 0 0
4 20 1 0 0 0 0
4 32 1 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
9 28 1 0 0 0 0
10 21 2 0 0 0 0
11 22 1 0 0 0 0
11 24 2 0 0 0 0
12 24 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 33 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1
4.3 InChlKey
NNULBSISHYWZJU-LLKWHZGFSA-N
4.4 Canonical SMILES
CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=CCS3)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(=CCS3)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
