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ralonxu木虫 (著名写手)
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[求助]
微谱数据库 ＣＮＭＲ数据查未知化合物结构
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请问哪位同学学校有买微谱数据库啊，帮忙查一下，不胜感激！！A和B2个化合物，其碳谱数据如下： A: 23.3, 79.2，111.9, 114.6, 115.7, 120.2, 121.0, 121.5, 128.9, 136.4 B: 24.1，24.3, 24.4， 26.4, 26.5, 26.6, 26.7, 27.2, 27.2，27.3， 27.4，27.5， 37.8， 38.1， 38.3， 45.1，71.2, 72.6， 82.5， 82.7， 85.4， 85.4， 85.6， 111.9， 122.1， 122.4， 140.3， 140.8， 141.0， 144.8 |
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2005013036
金虫 (正式写手)
- 应助: 3 (幼儿园)
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- 帖子: 403
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- 虫号: 1781895
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- 专业: 天然药物化学
【答案】应助回帖
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化合物B的更少，你自己看吧 查询结果：共查到5个化合物(查询结果仅供参考) -------------------------------------------------------------------------------- 1 . omaezakianol C30H52O6 相似度:53.3% Helvetica Chimica Acta 2008 Vol. 91 1261 Squalene-Derived Triterpene Polyethers from the Red Alga Laurencia omaezakiana Yoshihide Matsuo, Minoru Suzuki, Michio Masuda, Toshiyuki Iwai, and Yoshiki Morimoto Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 2 . saraine 2 相似度:53.3% Tetrahedron 1996 52 14961-14974 Further studies of alkaloids from Reniera sarai: Structures of saraine-3 and isosaraine-3; absolute stereochemistry of saraine-1 and saraine-2 Yuewei Guo, Anna Madaio, Enrico Trivellone, Gennaro Scognamiglio, Guido Cimino Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 3 . salvilymitol C30H52O4 相似度:50% Phytochemistry 1990 29 919-922 Dammarane triterpenes of Salvia hierosolymitana Samuel Pedreros,Benjamin Rodríguez,María C. De La Torre,Maurizio Bruno,Giuseppe Savona,Aurea Perales,Maria R. Torres Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 4 . saraine 3 C32H52N2O 相似度:50% Tetrahedron 1996 52 14961-14974 Further studies of alkaloids from Reniera sarai: Structures of saraine-3 and isosaraine-3; absolute stereochemistry of saraine-1 and saraine-2 Yuewei Guo, Anna Madaio, Enrico Trivellone, Gennaro Scognamiglio, Guido Cimino Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 5 . eurylene 相似度:50% Tetrahedron 1995 51 11959-11966 Quassiols B-D, new squalene triterpenes from Quassia multiflora Samuel L. Miller, Winston F. Tinto, Stewart McLean, William F. Reynolds, Margaret Yu, Charles A.G. Carter Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- |
3楼2012-04-27 10:19:58
2005013036
金虫 (正式写手)
- 应助: 3 (幼儿园)
- 金币: 736
- 帖子: 403
- 在线: 59.3小时
- 虫号: 1781895
- 注册: 2012-04-27
- 性别: MM
- 专业: 天然药物化学
【答案】应助回帖
★ ★ ★ ★ ★
感谢参与，应助指数 +1
ralonxu: 金币+5, ★★★★★最佳答案, O(∩_∩)O谢谢 2012-04-27 22:59:19
感谢参与，应助指数 +1
ralonxu: 金币+5, ★★★★★最佳答案, O(∩_∩)O谢谢 2012-04-27 22:59:19
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化合物A的查询结果，你自己看文献吧 查询结果：共查到257个化合物(查询结果仅供参考) -------------------------------------------------------------------------------- 1 . allyldimethylphenoxysilane C11H16OSi 相似度:70% Journal of Heterocyclic Chemistry 2001 38 1341-1344 Synthesis of 2-silaoxane via 1,3- photocycloaddition Suhail Bahu, Steven A. Fleming, Brad Nilsson and Tim Turner Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 2 . 3-Indolethiocarboxamide C9H8N2S2 相似度:70% Phytochemistry 2011 72 199-206 Detoxification of cruciferous phytoalexins in Botrytis cinerea: Spontaneous dimerization of a camalexin metabolite M. Soledade C. Pedras, Sajjad Hossain, Ryan B. Snitynsky Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 3 . β-carboline 相似度:63.6% Journal of Natural Products 1997 60 802-803 Secondary Metabolites from the Sponge Tedania anhelans: Isolation and Characterization of Two Novel Pyrazole Acids and Other Metabolites P. S. Parameswaran, C. G. Naik, and Vinod R. Hegde Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 4 . Furo[3,2-c]quinolin-4(5H)-one 相似度:63.6% Heterocycles 2006 70 279-294 Synthesis of (+)-Myrtopsine, (+)-7,8-Dimethoxymyrtopsine, and Related 2,3-Dihydro-3-hydroxy-2-(1-hydroxy-1-methylethyl)benzofuran Natural Products Barry B. Snider* and Xiaoxing Wu Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 5 . α-carboline 相似度:63.6% Magnetic Resonance in Chmesitry 2000 38 1034-1036 Experimental and calculated 13C chemical shifts for-, β-, -and δ-carbolines Roger P. Corbally, Lina K. Mehta, John Parrick and Eric L. Short Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 6 . β-carboline 相似度:63.6% Magnetic Resonance in Chmesitry 2000 38 1034-1036 Experimental and calculated 13C chemical shifts for-, β-, -and δ-carbolines Roger P. Corbally, Lina K. Mehta, John Parrick and Eric L. Short Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 7 . phenyl (R)-1-(2-pyridinyl)ethyl ether C13H13NO 相似度:63.6% Heterocycles 2001 54 735-746 Stereospecific Substitution of 1-(2- Pyridinyl)ethyl Methanesulfonate with S- and O-Nucleophiles Jun'ichi Uenishi,* Masahiro Hamada, Tomoko Takagi, and Osamu Yonemitsu Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 8 . 9H-β-carboline-3-carboxylic acid 2,2,2-trifluoro-1-methyl-ethyl ester C15H11F3N2O2 相似度:63.6% Bioorganic & Medicinal Chemistry 2010 18 7548-7564 Design, synthesis, and subtype selectivity of 3, 6-disubstituted β-carbolines at Bz/GABA(A)ergic receptors. SAR and studies directed toward agents for treatment of alcohol abuse Wenyuan Yin, Samarpan Majumder, Terry Clayton, Steven Petrou, Michael L. VanLinn, Ojas A. Namjoshi, Chunrong Ma, Brett A. Cromer, Bryan L. Roth, Donna M. Platt, James M. Cook Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 9 . α-carboline 6 相似度:63.6% Tetrahedron 1989 45 3445-3450 Grossularine-1 and grossularine-2, cytotoxic α-carbolines from the tunicate: Dendrodoa grossularia Carole Moquin-Pattey, Michèle Guyot Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 10 . compound 1 相似度:63.6% Organic Magnetic Resonance 1984 22 471-473 A 13C NMR study of β-carboline alkaloids Kazuo Koike, Yohko Sakamoto and Taichi Ohmoto Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 11 . 9H-Pyrido[3,4-b]indole C11H8N2 相似度:63.6% Natural Product Communications 2010 5 1591 - 1596 Synthesis and Bioactivity of -Carboline Derivatives Shengkun Li , Bing Yang, Qianliang Zhang, Jiwen Zhang*, JunruWang and Wenjun Wu Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 12 . neopyrrolomycin C C10H4Cl5NO 相似度:60% Journal of Natural Products 2009 72 276-279 Neopyrrolomycins with Broad Spectrum Antibacterial Activity D. Craig Hopp, Joshua Rhea, Daniel Jacobsen, Khadidja Romari, Chris Smith, John Rabenstein, Macarena Irigoyen, Midori Clarke, Linda Francis, Michele Luche, Grant J. Carr, and Ulla Mocek Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 13 . 2-methylsulfinyl-3-methylthio-4,5,6-tribromoindole C10H8Br3NOS2 相似度:60% Journal of Natural Products 2005 68 815-817 Sulfur-Containing Polybromoindoles from the Formosan Red Alga Laurencia brongniartii Ali A. El-Gamal, Wei-Lung Wang, and Chang-Yih Duh Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 14 . compound 13 相似度:60% Chemistry of Natural Compounds 1986 22 1-13 APPLICATIONS OF 1H AND 13C NMR SPECTROSCOPY IN STRUCTURAL INVESTIGATIONS OF Vinca INDOLE ALKALOIDS M. R. Yagudaev Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 15 . 3-methyl-1H-indole-2-carboxylic acid C10H10NO2 相似度:60% Natural Product Research 2005 19 645-652 Isolation of three new naturally occurring compounds from the culture of Micromonospora sp. P1068 Maria-Teresa Gutierrez-Lugo; Girma M. Woldemichael; Maya P. Singh; Paola A. Suarez; William M. Maiese; Gloria Montenegro; Barbara N. Timmermann Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 16 . 16-epiaffinine 相似度:60% Journal of Natural Products 1985 Vol 48 571-580 Chemistry of the Annonaceae, Part 18. Benzylated Indoles and Dihydrochalcones in Uvaria angolensis from Tanzania Ilias Muhammad, Peter G. Waterman Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 17 . indole 相似度:60% Journal of Natural Products 1986 Vol 49 534 3-Dimethyallylindole: an Antibacterial and Antifungal Metabolite from Monodora tenuifolia A. O. Adeoye, B. O. Oguntimein, A. M. Clark, C. D. Hufford Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 18 . 2-methylindole 相似度:60% Journal of Natural Products 1986 Vol 49 534 3-Dimethyallylindole: an Antibacterial and Antifungal Metabolite from Monodora tenuifolia A. O. Adeoye, B. O. Oguntimein, A. M. Clark, C. D. Hufford Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 19 . N-(1-(1H-Indol-3-yl)ethyl)hydroxylamine 相似度:60% Bioorganic & Medicinal Chemistry 2011 19 3204-3215 Synthesis and evaluation of 1-(1H-indol-3-yl)ethanamine derivatives as new antibacterial agents Olga N. Burchak,Emmanuelle Le Pihive, Laure Maigre, Xavier Guinchard , Pascale Bouhours ,Claude Jolivalt, Dominique Schneider , Max Maurin , Carmela Giglione , Thierry Meinnel ,Jean-Marc Paris , Jean-Noël Denis Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 20 . Compound 3 C20H11N3O2 相似度:60% Bioorganic & Medicinal Chemistry Letters 1992 2 449-452 Preparation of synthons for the synthesis of protein kinase C inhibitors from rebeccamycin. Serge Fabre, Michelle Prudhomme, Maryse Rapp Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 21 . Compound 2h 相似度:60% Magnetic Resonance in Chmesitry 2005 43 551-556 NMR investigation of hydrogen bonding and 1, 3-tautomerism in 2-(2-hydroxy-5-substituted-aryl) benzimidazoles V. Sridharan, S. Saravanan, S. Muthusubramanian and S. Sivasubramanian Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 22 . β-indole carboxylic acid 相似度:60% Journal of China Pharmaceutical University 2007 38 315-319 Chemical constituents of the aerial parts of Euphorbia sororia ZHANG Wei-ku; ZHANG Xiao-qi; YE Wen-cai; Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 23 . 6,7,12,13-Tetrahydro-5,7-dioxo-5H-indolo[2,3-a]pyrrolo-[3,4-c]carbazole C20H11O2N3 相似度:60% Bioorganic & Medicinal Chemistry 1993 1 193-196 Protein kinase C inhibitors; Structure—activity relationships in K252c-related compounds Serge Fabre, Michelle Prudhomme, Maryse Rapp Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 24 . 2-(3-Hydroxybenzyl)malononitrile C10H8N2O 相似度:60% Heterocycles 2011 83 371-383 The Synthesis of Some Derivatives Based on the 4-Benzyl-1H-pyrazole-3,5-diamine Core Lukáš Jedinák, Vladimír Kryštof, and Petr Cankař Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 25 . 2-(3-Methoxybenzyl)malononitrile C11H10N2O 相似度:60% Heterocycles 2011 83 371-383 The Synthesis of Some Derivatives Based on the 4-Benzyl-1H-pyrazole-3,5-diamine Core Lukáš Jedinák, Vladimír Kryštof, and Petr Cankař Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 26 . 2-(2-Methoxybenzyl)malononitrile C11H10N2O 相似度:60% Heterocycles 2011 83 371-383 The Synthesis of Some Derivatives Based on the 4-Benzyl-1H-pyrazole-3,5-diamine Core Lukáš Jedinák, Vladimír Kryštof, and Petr Cankař Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 27 . (4-Methoxyphenyl)phenylamine C13H13NO 相似度:60% Tetrahedron 2012 68 287-293 Efficient palladium-catalyzed amination of aryl chlorides using di(dicyclohexylamino)phenylphosphine as a PN2 ligand Bo Ram Kim, Su-Dong Cho, Eun Jung Kim, In-Hye Lee, Gi Hyeon Sung, Jeum-Jong Kim, Sang-Gyeong Lee, Yong-Jin Yoon Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 28 . arcyriarubin A C20H13N3O2 相似度:60% Organic & Biomolecular Chemistry 2010 8 3157-3163 Novel tryptophan metabolites, chromoazepinone A, B and C, produced by a blocked mutant of Chromobacterium violaceum, the biosynthetic implications and the biological activity of chromoazepinone A and B Takaaki Mizuoka, Kazufumi Toume, Masami Ishibashi and Tsutomu Hoshino Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 29 . 5H-pyrazino[2,3-b]indole 相似度:60% Heterocycles 2001 55 925-940 A Straightforward Synthesis of Pyridopyrazino[2,3-b]indoles and Indolo[2,3-b]quinoxaline France-Aimée Alphonse, Sylvain Routier, Gérard Coudert, and Jean-Yves Mérour Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 30 . 5,10-dimethyl of dibenzo[b,f]pentalene 相似度:60% Organic Magnetic Resonance 1983 21 322-327 A carbon-13 NMR study of the ion pair structure of the dibenzo[b,f]pentalene dianion Bertil Eliasson and Ulf Edlund Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 31 . indole 相似度:60% Organic Magnetic Resonance 1982 18 117-119 Chemistry of 6H-pyrido [4, 3-b] carbazoles. Part 10—Carbon-13 nuclear magnetic resonance spectra of ellipticines and some model compounds M. Sainsbury, D. Watkins and D. K. Weerasinghe Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 32 . N,N-Diethyltryptamine C14H20N2 相似度:58.3% Bioorganic & Medicinal Chemistry 2011 19 3120-3127 Tryptamine derivatives as novel non-nucleosidic inhibitors against hepatitis B virus Shi-Jin Qu , Gui-Feng Wang ,Wen-Hu Duan,Shan-Yan Yao, Jian-Ping Zuo , Chang-Heng Tan ,Da-Yuan Zhu Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 33 . 5,6-Dibromo-L-hypaphorine C14H17N2O2Br2 相似度:58.3% Marine drugs 2011 9 879-888 Bioactive Indole Derivatives from the South Pacific Marine Sponges Rhopaloeides odorabile and Hyrtios sp. Arlette Longeon,Brent R. Copp,Elodie Quévrain,Mélanie Roué,Betty Kientz,Thierry Cresteil,Sylvain Petek,Cécile Debitus and Marie-Lise Bourguet-Kondracki Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 34 . 2-(indol-2-yl)-benzimidazole C15H11N3 相似度:58.3% Journal of Heterocyclic Chemistry 2006 43 759-762 Cyclocondensation reactions of heterocyclic carbonyl compounds XII. The double course of cyclization of 3-(2-aminobenzyl)-1,2-dihydro-quinoxaline-2-one Iveta Fryšová,Jan Slouka,Jan Hlaváč and Antonńan Lyčka Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 35 . 6-debromomeridianin D C12H10N4 相似度:58.3% Heterocycles 2000 53 1489-1498 Synthesis of Indolylpyrimidines via Cross-Coupling of Indolylboronic Acid with Chloropyrimidines: Facile Synthesis of Meridianin D Biao Jiang* and Cai-guang Yang Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 36 . 2,3-di(1H-indol-3-yl)quinoxaline C24H16N4 相似度:58.3% Bioorganic & Medicinal Chemistry 2012 20 1711-1722 AlCl3 induced (hetero)arylation of 2,3-dichloroquinoxaline: A one-pot synthesis of mono/disubstituted quinoxalines as potential antitubercular agents K. Shiva Kumar, D. Rambabu, Sandhya Sandra, Ravikumar Kapavarapu, G. Rama Krishna, M.V. Basaveswara Rao, Kiranam Chatti, C. Malla Reddy, Parimal Misra, Manojit Pal Structure 13C NMR 碳谱模拟图 -------------------------------------------------------------------------------- 37 . 3-(1-(4-bromophenyl)-2-nitroethyl)-1H-indole 相似度:57.1% Journal of Heterocyclic Chemistry 2011 48 489-494 An efficient and clean Michael addition of indoles to electron-deficient olefins under solvent- and catalyst-free condition Xiong-Li Liu, Dong Xue and Zun-Ting Zhang Structure 13C NMR 碳谱模拟图 |
2楼2012-04-27 10:16:01