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wfwsgv铁杆木虫 (正式写手)
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[求助]
求解化合物，用微谱确定一下结构
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有微谱数据的大侠可以输入以下数据 查一下 c谱数据如下 138.9 132.8 130.4 130.3 129.5 129.5 128.5 127.8 127.5 66.2 56.6 51.2 39.0 38.1 20.7 麻烦用模糊查询相似度高的化合物，谢谢各位啊 |
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jackey5460
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karl2100(金币+1): 谢谢！ 2012-01-07 10:58:13
karl2100(金币+1): 谢谢！ 2012-01-07 10:58:13
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查询模式：模糊查询 碳谱数据输入： 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 20.7,38.1,39.0,51.2,56.6,66.2,127.5,127.8,128.5,129.5,129.5,130.3,130.4,132.8,138.9 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1432个化合物(查询结果仅供参考) -------------------------------------------------------------------------------- 1 . trichosanatine C27H28N2O4 相似度:75% Acta Pharmaceutica Sinica 1995 30 517-520 STRUCTURE DETERMINATION OF TRICHOSANATINE FROM TRICHOSANTHES ROSTHORNII ZM Chao and JM Liu Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 2 . [4(5)S]-4(5)-(2-Aminoethyl)-2-[(naphthyl-1)methylene]imidazoline dihydrobromide C16H21Br2N3 相似度:68.7% Bioorganic & Medicinal Chemistry 2011 19 156-167 New imidazoline/α2-adrenoceptors affecting compounds—4(5)-(2-aminoethyl)imidazoline (dihydrohistamine)derivatives. Synthesis and receptor affinity studies Adam P. Treder, Ryszard Andruszkiewicz, Włodzimierz Zgoda, Aleksandra Walkowiak,Celeste Ford, Alan L. Hudson Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 3 . [4(5)R]-4(5)-(2-Aminoethyl)-2-[(naphthyl-1)methylene]imidazoline dihydrobromide C16H21Br2N3 相似度:68.7% Bioorganic & Medicinal Chemistry 2011 19 156-167 New imidazoline/α2-adrenoceptors affecting compounds—4(5)-(2-aminoethyl)imidazoline (dihydrohistamine)derivatives. Synthesis and receptor affinity studies Adam P. Treder, Ryszard Andruszkiewicz, Włodzimierz Zgoda, Aleksandra Walkowiak,Celeste Ford, Alan L. Hudson Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 4 . compound 3a 相似度:68.7% Bioorganic & Medicinal Chemistry 2010 18 2651-2663 Inhibition of Escherichia coli glycosyltransferase MurG and Mycobacterium tuberculosis Gal transferase by uridine-linked transition state mimics Amy E. Trunkfield, Sudagar S. Gurcha, Gurdyal S. Besra, Timothy D.H. Bugg Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 5 . 2-benzoylaminothiobenzamide h C16H16N2OS 相似度:66.6% Molecules 2001 6 323-337 Synthesis of Substituted 2-Benzoylaminothiobenzamides and Their Ring Closure to Substituted 2-Phenylquinazoline-4-thiones Jiří Hanusek, Ludmila Hejtmánková, Lenka Kubicová and Miloš Sedlák Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 6 . Methyl 2-(1-oxido-2-methoxypyridin-5-yl)phenylacetate C15H15NO4 相似度:66.6% Canadian Journal of Chemistry 2011 89 617–622 Synthesis of phenylacetic acid regioisomers possessing an N-substituted 1, 2-dihydropyrid-2-one pharmacophore — Evaluation as inhibitors of cyclooxygenases and 5-lipoxygenase Gang Yu, Morshed A. Chowdhury, Zhangjian Huang, Khaled R. A. Abdellatif, and Edward E. Knaus Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 7 . 1-(2-chlorobenzyl)-1-(2-chlorobenzyloxy)urea C15H14Cl2N2O2 相似度:66.6% Chemical & Pharmaceutical Bulletin 2010 58 94-97 Synthesis, Antitumor Evaluation and Crystal Structure of Hydroxyurea Derivatives Xi Mai, Xiaosan Lu, Hongying Xia, Yusheng Cao, Yijing Liao and Xiaolan Lv Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 8 . compound 4b 相似度:66.6% Indian Journal of Chemistry 2009 48B 1144-1147 Synthesis and characterization of 5-(2-nitro-1-arylpropyl)-4-aryl-1,2,3-selenadiazoles Saravanan,S; Amuthavalli,A; Muthusubramanian,S Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 9 . methyl 6'-(azidomethyl)-4'-chlorobiphenyl-2-carboxylate 相似度:66.6% Heterocycles 2010 80 669-677 A Concise Synthesis of 6,7-Dihydro-5H-dibenz[c,e]azepin-5-one Young-Hyoung Goh, Guncheol Kim, Bum Tae Kim, and Jung-Nyoung Heo Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 10 . 4-(2-tolyl)-1H-1-tritylpyrazole C29H24N2 相似度:66.6% Heterocycles 2010 81 1509-1516 Synthesis of 4-Aryl-1H-pyrazoles by Suzuki-Miyaura Cross Coupling Reaction between 4-Bromo-1H-1-tritylpyrazole and Arylboronic Acids Hayato Ichikawa, Miho Nishioka, Masao Arimoto, and Yoshihide Usami Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 11 . 1,3,5-triphenyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione C22H16N2O2S 相似度:66.6% Heterocycles 2009 78 1015-1022 The Condensation of (Chlorocarbonyl)phenylketene with 1,3-Dinucleophiles. II. Preparation of 2-Hydroxy-3-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-4-ones and Thioxo Dihydro-4,6(1H,5H)-pyrimidinones Hassan Sheibani and Mahboobeh Zahedifar Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 12 . (R)-S-methyl-3-benzyl-4-phenyloxazolidin-2-thionium triflate C17H17NOS 相似度:66.6% Heterocycles 2008 75 2459-2475 Reactivity of (R)-4-Phenyloxazolidine-2-thione Chiral Auxiliary: From Deprotection to Heterocyclic Interconversion Jean-Christophe Monbaliu, Bernard Tinant, and Jacqueline Marchand-Brynaert Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 13 . compound 4b C19H20N2S 相似度:66.6% Heterocycles 2008 75 2825-2833 A Convenient One-Pot Three Component Approach to Synthesis of Highly Substituted Iminothiazolines Heshmat Allah Samimi, Manouchehr Mamaghani, and Khalil Tabatabaeian Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 14 . Compound 9h C16H13N2OCl 相似度:66.6% Bioorganic & Medicinal Chemistry Letters 2006 16 2786-2790 Vasorelaxant activity of phthalazinones and related compounds Esther del Olmo, Bianca Barboza, M Inés Ybarra, José Luis López-Pérez, Rosalía Carrón, M Angeles Sevilla, Cinthia Boselli, Arturo San Feliciano Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 15 . 12-Methyl-9,14-dithia-benzotriphenylene 相似度:66.6% Tetrahedron Letters 2004 45 1343-1346 A novel one-pot synthesis of derivatives of aryldioxins and aryldithiins Patcharee Preedasuriyachai, Porntip Charoonniyomporn, Osit Karoonnirun, Tienthong Thongpanchang, Yodhathai Thebtaranonth Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 16 . compound 9a C21H18ClNO2S 相似度:66.6% Tetrahedron Letters 2005 46 8889-8893 Amidine derivatives of α-arylglycines from N-(1-aryl-2,2,2-trichloroethyl)amides of arenesulfonic acids and secondary amines Igor B. Rozentsveig, Galina G. Levkovskaya, Gulnur N. Rozentsveig, Anna N. Mirskova, Leonid B. Krivdin, Ludmila I. Larina, Aleksandr I. Albanov Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 17 . compound 9b C21H17Cl2NO2S 相似度:66.6% Tetrahedron Letters 2005 46 8889-8893 Amidine derivatives of α-arylglycines from N-(1-aryl-2,2,2-trichloroethyl)amides of arenesulfonic acids and secondary amines Igor B. Rozentsveig, Galina G. Levkovskaya, Gulnur N. Rozentsveig, Anna N. Mirskova, Leonid B. Krivdin, Ludmila I. Larina, Aleksandr I. Albanov Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 18 . compound 15 相似度:66.6% Bioorganic & Medicinal Chemistry 1993 1 415-422 Inhibition of the HIV-1 and HIV-2 proteases by curcumin and curcumin boron complexes Zhihua Sui, Rafael Salto, Jia Li, Charles Craik, Paul R. Ortiz de Montellano Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 19 . compound 32 C18H20O2Se 相似度:66.6% Heterocycles 2002 57 293-305 Stereoselective Synthesis of Substituted Tetrahydropyran Rings via 6-exo and 6-endo Selenoetherification Carmela Aprile, Michelangelo Gruttadauria,* Paolo Lo Meo, Serena Riela, and Renato Noto Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 20 . 3-methoxycarbonyl-4-phenylcarbonyl-2-phenylfuran 相似度:66.6% Heterocycles 2001 55 265-277 Regioselective Friedel-Crafts Acylation with Unsymmetrically Substituted Furan-dicarboxylic Acid Anhydride and Furan Acid Chloride: Syntheses of 4-Substituted 3-Arylcarbonyl-2-phenylfuran and 3-Substituted 4-Arylcarbonyl-2-phenylfuran Shrong-Shi Lin, Xiao-Ping Nie, Jun-Hua Yu, and Xiu-Lin Ye Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 21 . desmethyl diazepam 相似度:66.6% Organic Magnetic Resonance 1982 19 49-53 Analysis and applications of 13C NMR lanthanide induced shifts of 1,4-benzodiazepines H.-H. Paul, H. Sapper, W. Lohmann and H.-O. Kalinowski Structure 13C NMR 碳谱模拟图  1 . trichosanatine |
2楼2012-01-06 22:41:56
wfwsgv
铁杆木虫 (正式写手)
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3楼2012-01-07 13:37:22