897-61-0 ((4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[[(2-propenylthio)acetyl]amino]-, monopotassiumsalt, [2S-(2a,5a,6b)]- (9CI))

结构式：

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[[(2-propenylthio)acetyl]amino]-, monopotassiumsalt, [2S-(2a,5a,6b)]- (9CI)MOL文件

CAS号：

897-61-0

英文名称：

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[[(2-propenylthio)acetyl]amino]-, monopotassiumsalt, [2S-(2a,5a,6b)]- (9CI)

分子式：

C₁₃H₁₇KN₂O₄S₂

分子量：

368.513381719589

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[[(2-propenylthio)acetyl]amino]-, monopotassiumsalt, [2S-(2a,5a,6b)]- (9CI)(897-61-0)名称与标识符

名称

英文别名：

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[[(2-propenylthio)acetyl]amino]-, monopotassiumsalt, [2S-(2a,5a,6b)]- (9CI);penicillin O potassium;potassium,(2S,6R)-3,3-dimethyl-7-oxo-6-[(2-prop-2-enylsulfanylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[[(2-propenylthio)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid potassium salt;

标识符

InChIKey：

ONYTXCTVWDZLFD-GITWGATASA-M

Inchi：

1S/C13H18N2O4S2.K/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15;/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19);/q;+1/p-1/t8-,9+,11-;/m1./s1

SMILES：

[K+].N12[C@@]([H])([C@H](NC(CSCC=C)=O)C1=O)SC(C)(C)[C@@H]2C([O-])=O

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[[(2-propenylthio)acetyl]amino]-, monopotassiumsalt, [2S-(2a,5a,6b)]- (9CI)(897-61-0)物化性质

实验特性

沸点 : 629.8°C at 760 mmHg
闪点 : 334.7°C

计算特性

精确分子量 : 369.034505
氢键供体数量 : 2
氢键受体数量 : 6
可旋转化学键数量 : 6
同位素质量 : 369.034505
重原子数量 : 22
复杂度 : 495
同位素原子数量 : 0
确定原子立构中心数量 : 2
不确定原子立构中心数量 : 1
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 2
拓扑分子极性表面积 : 137

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[[(2-propenylthio)acetyl]amino]-, monopotassiumsalt, [2S-(2a,5a,6b)]- (9CI)(897-61-0)相关文献

1. Conformations of penicillin G: crystal structure of procaine penicillin G monohydrate and a refinement of the structure of potassium penicillin G
David D. Dexter,James M. van der Veen J. Chem. Soc. Perkin Trans. 1 1978 185
2. Observation of discrete thiazolidine ring conformations in frozen aqueous solutions of penicillins by 13C CP–MAS NMR spectroscopy
J. Mark Twyman,Jamila Fattah,Christopher M. Dobson J. Chem. Soc. Chem. Commun. 1991 647
3. A solid-state 13C nuclear magnetic resonance study of the conformational states of penicillins
Nigel J. Clayden,Christopher M. Dobson,Lu-Yun Lian,J. Mark Twyman J. Chem. Soc. Perkin Trans. 2 1986 1933
4. The single and synergistic effects of the major tea components caffeine, epigallocatechin-3-gallate and l-theanine on rat sperm viability
Tania R. Dias,Marco G. Alves,Susana Casal,Branca M. Silva,Pedro F. Oliveira Food Funct. 2016 7 1301
5. Spectroscopic studies of some substituted methyl formates. Part 1.—Microwave spectra and internal rotation barriers of methyl-fluoroformate, -propiolate, -cyanoformate, -acrylate and -acetate
G. Williams,N. L. Owen,J. Sheridan Trans. Faraday Soc. 1971 67 922
6. Nanostructured materials for photodynamic therapy: synthesis, characterization and in vitro activity
María E. Alea-Reyes,Mafalda Rodrigues,Albert Serrà,Margarita Mora,Maria L. Sagristá,Asensio González,Sara Durán,Marta Duch,José Antonio Plaza,Elisa Vallés,David A. Russell,Llu?sa Pérez-García RSC Adv. 2017 7 16963
7. Index pages
J. Chem. Soc. Perkin Trans. 1 1978 A001
8. Synthesis and reactions of α-thioformyl dipeptides, possible biogenetic precursors of penicillin
John Cheney,Clive J. Moores,James A. Raleigh,A. Ian Scott,Douglas W. Young J. Chem. Soc. Perkin Trans. 1 1974 986
9. Rational design, synthesis and 2D-QSAR studies of antiproliferative tropane-based compounds
Nasser S. M. Ismail,Riham F. George,Rabah A. T. Serya,Fady N. Baselious,May El-Manawaty,ElSayed M. Shalaby,Adel S. Girgis RSC Adv. 2016 6 101911
10. Antiproliferative activity of new pentacyclic triterpene and a saponin from Gladiolus segetum Ker-Gawl corms supported by molecular docking study
Adel M. Abd El-kader,Basma Khalaf Mahmoud,Dina Hajjar,Mamdouh F. A. Mohamed,Alaa M. Hayallah,Usama Ramadan Abdelmohsen RSC Adv. 2020 10 22730

87-09-2(阿美西林) 38402-49-2((2S,5R,6R)-6-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid) 6192-29-6(青黴素BT) 4493-18-9(青霉素DF) 60553-17-5(抗生素KPN) 79622-11-0(七乙二醇单对甲苯磺酸酯) 79637-05-1(1-乙烯基-3-苄基-1H-咪唑鎓氯化物均聚物) 796-42-9(N'-[(Z)-(2-氧萘基-1-亚甲基)甲基]吡啶-4-碳酰肼)

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