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yuhe0920

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[求助] 求助 微谱数据查询!!!!!

溶剂:氘代氯仿
19.6,27.8,68.1,118.5,125.0,128.6,132.3,133.6,136.2,140.9,147.8,172.3,197.8

[ Last edited by yuhe0920 on 2013-6-25 at 16:14 ]
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感谢参与,应助指数 +1
PSA: 金币+2, 3u 2013-06-25 17:08:21
yuhe0920: 金币+15, ★★★很有帮助, 谢了!!! 2013-06-25 19:44:29
按从小到大顺序输入,数字间用英文半角逗号(,)分隔例如:
21.4,30.4,37.4,73.2,73.7,125.6,126.6,139.6,140.2,168.2
19.6,27.8,68.1,118.5,125.0,128.6,132.3,133.6,136.2,140.9,147.8,172.3,197.8


  
溶剂选项: 全部 CDCl3 CD3CD2OD CD2Cl2 C5D5N C3D7NO CD3SOCD3 C4D8O (CH3)4Si C4D8O2 CD3COOD C4D8O2 H2O D2O CF3COOD CD3OD ND3 CD3COCD3 C6D6 CD3CN 查询空值  
匹配容差: (数字格式,可自行设定)
相似度:  %(相似度>=50%)  




查询结果:共查到137个化合物(查询结果仅供参考)  
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1 .     chimanine B
    相似度:61.5%
Journal of Natural Products          1993          Vol 56          1547-1552
Les Chimanines, Nouvelles Quinoleines Substituees en 2, Isolees d'Une Plante Bolivienne Antiparasitaire: Galipea longiflora
A. Fournet, R. Hocquemiller, F. Roblot, A. Cavé, P. Richomme, J. Bruneton
Structure      13C NMR   碳谱模拟图

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2 .     2-(5-chloro-2H-1,2,3-benzotriazol-2-yl)-4-methylphenol
    相似度:61.5%
Heterocycles          2009          78          2579-2588
One-Pot Synthesis of Benzotriazoles and Benzotriazole 1-Oxides by Reductive Cyclization of o-Nitrophenylazo Compounds with Benzyl Alcohol
Renata Farkas, Mercedes Törincsi, Pal Kolonits, Oscar Jimenez Alonso, and Lajos Novak
Structure      13C NMR   碳谱模拟图

--------------------------------------------------------------------------------

3 .     compound 7
C26H18O2     相似度:61.5%
Tetrahedron Letters          2003          44          3975-3978
A practical approach for the preparation of monofunctional azulenyl squaraine dye
Wellington Pham, Ralph Weissleder, Ching-Hsuan Tung
Structure      13C NMR   碳谱模拟图

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4 .     compound 7
    相似度:61.5%
Tetrahedron Letters          2005          46          7213-7215
Effect of ether versus ester tethering on Heck cyclizations
Steven R. Woodcock, Bruce P. Branchaud
Structure      13C NMR   碳谱模拟图

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5 .     2-allyl-4-chlorophenyl propionate
C12H13O2Cl     相似度:61.5%
Tetrahedron          2012          68          2611-2620
A general route for the stereoselective synthesis of (E)-(1-propenyl)phenyl esters by catalytic CC bond isomerization
Alba E. Díaz-Álvarez, Pascale Crochet, Victorio Cadierno
Structure      13C NMR   碳谱模拟图

--------------------------------------------------------------------------------

6 .     (2,4-dimethylphenyl)(phenyl)methanone
C15H14O     相似度:61.5%
European Journal of Organic Chemistry          2011                   2128-2132
Easy-to-Execute Carbonylative Arylation of Aryl Halides using Molybdenum Hexacarbonyl: Efficient Synthesis of Unsymmetrical Diaryl Ketones
Farnaz Jafarpour, Parviz. Rashidi-Ranjbar and Asieh Otaredi Kashani
Structure      13C NMR   碳谱模拟图

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7 .     1-(4'-Ferrocenyl)benzoyl-2-phenylcyclopropane
C26H22FeO     相似度:57.1%
Canadian Journal of Chemistry          2005          83          2140-2143
A rapid, microwave-assisted, one-pot cyclopropanation reaction to synthesize (4-ferrocenyl)benzoylcyclopropane in the solid state
Juxing Yin, Xiaolong Li, Xiaoli Wu, Baohua Chen, Zenglu Liu, and Qingbao Song
Structure      13C NMR   碳谱模拟图

--------------------------------------------------------------------------------

8 .     1-(4'-Ferrocenyl)benzoyl-2-(4''-nitro)phenylcyclopropane
C26H21FeNO3     相似度:57.1%
Canadian Journal of Chemistry          2005          83          2140-2143
A rapid, microwave-assisted, one-pot cyclopropanation reaction to synthesize (4-ferrocenyl)benzoylcyclopropane in the solid state
Juxing Yin, Xiaolong Li, Xiaoli Wu, Baohua Chen, Zenglu Liu, and Qingbao Song
Structure      13C NMR   碳谱模拟图

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9 .     (4S,5R)-5-azidomethyl-1-tert-butoxycarbonyl-4-(tert-butyldiphenylsilyloxy)pyrrolidin-2-one
C26H34N4O4Si     相似度:57.1%
Heterocycles          2006          68          183-192
A Stereocontrolled Formal Asymmetric Synthesis of Pseudodistomin C
Ken-ichi Tanaka,* Takuya Maesoba, and Hiroyuki Sawanishi
Structure      13C NMR   碳谱模拟图

--------------------------------------------------------------------------------

10 .     compound 6c
    相似度:57.1%
Tetrahedron Letters          2004          45          6949-6953
Facile synthesis of lactones and dihydronaphthalenes from methyl 2-isobutenyl (or 2-isopentenyl)cinnamates as the common intermediates
Saravanan GowriSankar, Chang Gon Lee, Jae Nyoung Kim
Structure      13C NMR   碳谱模拟图

--------------------------------------------------------------------------------

11 .     compound 10
    相似度:57.1%
Zeitschrift für Naturforschung B          2002          57          226-232
Multinuclear (1H, 13C and 15N) Magnetic Resonance Spectroscopy and Substituent Effects on N-Phenoxyethylanilines
J. L. Jios, G. P. Romanelli, J. C. Autino, D. Magiera, and H. Duddeck
Structure      13C NMR   碳谱模拟图

--------------------------------------------------------------------------------

12 .     2-acetyl-6-allylphenyl propionate
C14H16O3     相似度:57.1%
Tetrahedron          2012          68          2611-2620
A general route for the stereoselective synthesis of (E)-(1-propenyl)phenyl esters by catalytic CC bond isomerization
Alba E. Díaz-Álvarez, Pascale Crochet, Victorio Cadierno
Structure      13C NMR   碳谱模拟图

--------------------------------------------------------------------------------

13 .     4-(t-butyldiphenylsilanyloxy) 3-fluoro-but-2-en-1-ol
C20H25FO2Si     相似度:57.1%
Bulletin of the Korean Chemical Society          2012          33          4007-4014
Synthesis and Conformation of Novel 4'-Fluorinated 5'-Deoxythreosyl Phosphonic Acid Nucleosides as Antiviral Agents
Lien Kang, Eunae Kim, Eun Joo Choi, Jin Cheol Yoo, Wonjae Lee, Joon Hee Hong
Structure      13C NMR   碳谱模拟图

--------------------------------------------------------------------------------

14 .     (±)-4-(3-(tert-butyldiphenylsilyloxy)-2-methylpropyl)-2-(prop-1-en-2-yl)oxazole
C26H33NO2Si     相似度:56.2%
Tetrahedron          2011          67          9700-9707
Synthesis of the C1–C16 fragment of the ajudazols
Ben A. Egan, Michael Paradowski, Lynne H. Thomas, Rodolfo Marquez
Structure      13C NMR   碳谱模拟图

--------------------------------------------------------------------------------

15 .     heitziamide B
C14H17NO3     相似度:53.8%
Phytochemistry          2009          70          1442-1447
Oxidative burst inhibitory and cytotoxic amides and lignans from the stem bark of Fagara heitzii (Rutaceae)
Luc Meva'a Mbaze, Jean Alexandre Lado, Jean Duplex Wansi, Tze Chieh Shiao, David Dako Chiozem, Muhammad Ahmed Mesaik, Muhammad Iqbal Choudhary, Marie-Aleth Lacaille-Dubois, Jean Wandji, René Roy, Norbert Sewald
Structure      13C NMR   碳谱模拟图

--------------------------------------------------------------------------------

16 .     5-Hydroxy-7-prop-2-en-(Z)-ylidene-7,7a-dihydro-2H-cyclopentapyran-6-one
C11H11O3     相似度:53.8%
Molecules          2008          13          595-602
Cytotoxic Metabolites from the Okinawan Ascidian Diplosoma virens
Takayuki Ogi, Junsei Taira, Palupi Margiastuti and Katsuhiro Ueda
Structure      13C NMR   碳谱模拟图

--------------------------------------------------------------------------------

17 .     1-(3-Chloropyridin-4-yl)-3-phenylprop-2-yn-1-one
C14H8ClNO     相似度:53.8%
Molecules          2009          14          3814-3832
Heterocyclic Analogs of Thioflavones: Synthesis and NMR Spectroscopic Investigations
Ferdinand C. Fuchs, Gernot A. Eller and Wolfgang Holzer
Structure      13C NMR   碳谱模拟图

--------------------------------------------------------------------------------

18 .     6-(tert-Butyldiphenylsilyloxymethyl)pyridazin-3(2H)-one
C21H25N2O2Si     相似度:53.8%
Magnetic Resonance in Chemistry          2011          49          437-442
Synthesis and complete assignment of the 1Hand 13C NMR spectra of 6-substituted and 2,6-disubstituted pyridazin-3(2H)-ones
Pedro Besada, Tamara Costas, Noemi Vila, Carla Chessa and Carmen Terán
Structure      13C NMR   碳谱模拟图

--------------------------------------------------------------------------------

19 .     2,3-Di(o-tolyl)anthraquinone
C28H20O2     相似度:53.8%
Canadian Journal of Chemistry          2006          84          659-666
From enolates to anthraquinones1
David Bailey, Jeffrey N. Murphy, and Vance E. Williams
Structure      13C NMR   碳谱模拟图

--------------------------------------------------------------------------------

20 .     5-Amino-7-(4-Methylphenyl)-7,8-dihydro-[1,2,4]-triazolo[4,3-a]pyrimidine-6-carbonitrile
    相似度:53.8%
Molecules          2012          17          1860-1869
An Efficient Three Component One-Pot Synthesis of 5-Amino-7-aryl-7,8-dihydro-[1,2,4] triazolo[4,3-a]-pyrimidine-6-carbonitriles
Keyume Ablajan, Wetengul Kamil, Anagu Tuoheti and Sun Wan-Fu
Structure      13C NMR   碳谱模拟图

--------------------------------------------------------------------------------

21 .     compound 10
    相似度:53.8%
Organic letters          2000          2          617-620
New CC Bond Formation via Nonstoichiometric Titanium(IV) Halide Mediated Vicinal Difunctionalization of α,β-Unsaturated Acyclic Ketones
Guigen Li, Joe Gao, Han-Xun Wei, and Mason Enright
Structure      13C NMR   碳谱模拟图

--------------------------------------------------------------------------------

22 .     2-(2-phenylamino-acetylamino)-benzoic acid
    相似度:53.8%
Journal of Heterocyclic Chemistry          2006          43          171-175
Synthesis of novel halogenated cryptolepine analogues
Srinivas Reddy Gouni,S. Carrington and C. W. Wright
Structure      13C NMR   碳谱模拟图

--------------------------------------------------------------------------------

23 .     N-(2-bromophenyl)-2,2-diethylbut-3-enamide
C14H18BrNO     相似度:53.8%
Journal of Heterocyclic Chemistry          2005          42          327-331
Regioselective synthesis of 3,3-diethyl-4-(methylene)-1-quinol-2-ones by an intramolecular microwave assisted heck reaction
Terrence L. Smalley Jr. and Wendy Y. Mills
Structure      13C NMR   碳谱模拟图

--------------------------------------------------------------------------------

24 .     N-(2-bromo-4-methylphenyl)-2,2-diethylbut-3-enamide
C15H20BrNO     相似度:53.8%
Journal of Heterocyclic Chemistry          2005          42          327-331
Regioselective synthesis of 3,3-diethyl-4-(methylene)-1-quinol-2-ones by an intramolecular microwave assisted heck reaction
Terrence L. Smalley Jr. and Wendy Y. Mills
Structure      13C NMR   碳谱模拟图

--------------------------------------------------------------------------------

25 .     methyl 3-(2-azidophenyl)-3-hydroxy-2-methylenepropanoate
C11H11N3O3     相似度:53.8%
Journal of Heterocyclic Chemistry          2003          40          1103-1106
Synthesis of 4H-tetrazolo[1,5-a][1]benzazepines from the baylis-hillman adducts of 2-azidobenzaldehyde
Chang Hoon Lee,Young Seok Song,Hyun In Cho,Je Woo Yang and Kee-Jung Lee
Structure      13C NMR   碳谱模拟图

--------------------------------------------------------------------------------

26 .     4,4'-dibromo-5-((1,1-dimethylethyl)dimethylsilyl)-5'-methylthio-2,2'-bithiophene
C15H20Br2S3Si     相似度:53.8%
Heterocycles          2008          76          1249-1259
Selective Halogen Dance Reactions at 5, 5'-Dibromo-2, 2'-bithiophene
Roman Bobrovsky, Christian Hametner, Wolfram Kalt, and Johannes Fröhlich
Structure      13C NMR   碳谱模拟图

--------------------------------------------------------------------------------

27 .     3-methyldipyrido[1,2-a;3',2'-d]imidazole
C11H9N3     相似度:53.8%
Heterocycles          2005          65          1121-1137
Synthesis of Polyfused Heterocycle Derivatives Containing the Dipyridoimidazole Core by Friedländer's Reaction: Access to Analogs of Ellipticine
Nicolas Desbois, Jean-Michel Chezal, Florence Fauvelle, Jean-Claude Debouzy, Claire Lartigue, Alain Gueiffier, Yves Blache, Emmanuel Moreau, Jean-Claude Madelmont, Olivier Chavignon, and Jean-Claude Teulade*
Structure      13C NMR   碳谱模拟图

--------------------------------------------------------------------------------

28 .     methyl (3S)-4-tert-butyldiphenylsiloxy-3-triethylsiloxybutanoate
C26H39O3Si2     相似度:53.8%
Heterocycles          2004          63          539-565
Synthetic Studies on Azaspiracid, a Novel Shellfish Poison: Attempts to Construct the ABCD Ring System
Yuichi Ishikawa and Shigeru Nishiyama*
Structure      13C NMR   碳谱模拟图

--------------------------------------------------------------------------------

29 .     8-Butyl-8,9-dihydro-7H-isoindolo[5,6-g]quinoxaline-7,9-dione
    相似度:53.8%
Archives of Pharmacal Research          2006          29          276-281
Synthesis and cytotoxic activities of 8-alkyl or 8-aryl-8,9-dihydro-7H-isoindolo[5,6-g]quinoxaline-7,9-diones
Jae-Kyung Jung, Eun-Kyung Jung, Kwon Nam-Goong, Jung-Sook Cho and Hwan-Mook Kim, et al.
Structure      13C NMR   碳谱模拟图

--------------------------------------------------------------------------------

30 .     8-1sopropyl-8,9-dihydro-7H-isoindolo[5,6-g]quinoxaline-7,9-dione
    相似度:53.8%
Archives of Pharmacal Research          2006          29          276-281
Synthesis and cytotoxic activities of 8-alkyl or 8-aryl-8,9-dihydro-7H-isoindolo[5,6-g]quinoxaline-7,9-diones
Jae-Kyung Jung, Eun-Kyung Jung, Kwon Nam-Goong, Jung-Sook Cho and Hwan-Mook Kim, et al.
Structure      13C NMR   碳谱模拟图
Domyallbesttohaveahappylife.
2楼2013-06-25 16:31:41
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羽化新生

铜虫 (小有名气)

引用回帖:
2楼: Originally posted by wangkaibo123 at 2013-06-25 16:31:41
按从小到大顺序输入,数字间用英文半角逗号(,)分隔例如:
21.4,30.4,37.4,73.2,73.7,125.6,126.6,139.6,140.2,168.2
19.6,27.8,68.1,118.5,125.0,128.6,132.3,133.6,136.2,140.9,147.8,172.3,197.8


  
溶剂 ...

请问楼上是用什么软件进行模拟的?要收费吗?
3楼2013-06-26 11:25:33
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wangkaibo123

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kerry

优秀版主

引用回帖:
3楼: Originally posted by 羽化新生 at 2013-06-26 11:25:33
请问楼上是用什么软件进行模拟的?要收费吗?...

数据库 收费
Domyallbesttohaveahappylife.
4楼2013-06-26 12:46:48
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