3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-0.4368 1.2732 1.0164 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3371 -2.5512 -0.8209 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1365 -2.0834 1.5679 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0687 0.1054 -2.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4246 -0.5153 -0.3262 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2922 -0.5056 0.3513 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6150 -1.4062 -0.0452 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0509 -2.4041 -0.3977 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2603 -0.3003 1.3512 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5855 -1.5645 0.7752 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8896 -1.7287 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2674 0.3985 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9657 2.2463 1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1839 1.6808 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8981 -1.6842 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2610 2.7210 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3857 -0.0604 -0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9849 -1.4201 -0.6072 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4882 0.0052 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8713 0.9906 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5536 0.2892 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3350 2.3031 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0171 1.6017 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4078 2.6088 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6285 -0.4221 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4751 -2.3698 1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5256 -1.0677 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7439 3.2506 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1870 2.3314 2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1647 2.3213 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8919 3.5337 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5556 3.1410 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5808 -1.5967 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7577 -2.2996 -1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6728 -3.3443 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7899 -0.1889 -2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0356 0.7633 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0369 -0.4683 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8602 3.0873 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8496 1.8409 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7678 3.6310 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 15 2 0 0 0 0
4 17 1 0 0 0 0
4 36 1 0 0 0 0
5 17 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 27 1 0 0 0 0
8 18 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1
4.3 InChlKey
ZAIPMKNFIOOWCQ-UEKVPHQBSA-N
4.4 Canonical SMILES
CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O
4.5 lsomeric SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)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
