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zky_panmeng

木虫 (正式写手)

[求助] 求一个微谱数据,多谢! 已有1人参与

溶剂DMSO,

24.9,25.9,28.9~29.5,33.0,33.9,61.2,63.1,65.9,69.7,115.4,130.5,173.4

注:28.9~29.5有多个碳重叠信号,应为饱和(CH2)n 碳链结构
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wangkaibo123

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kerry

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【答案】应助回帖

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感谢参与,应助指数 +1
zky_panmeng: 金币+8, 有帮助, 虽然不是理想答案,但还是谢谢你! 2014-08-18 16:56:45
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

溶剂选项:
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996个化合物(查询结果仅供参考)
1 .     N-trans-cinnamoyltyramine
C17H17NO2     相似度:100%
Acta Pharmaceutica Sinica          2002          Vol 37          437-439
STUDIES ON THE CHEMICAL CONSTITUENTS OF LYCIANTHES BIFLORA
YANG Guang zhong; ZHAO Song; LI Yuan chao
Structure      13C NMR   碳谱模拟图
2 .     N-(trans-Cinnamoyl)-L-tyrosine
C18H17NO4     相似度:78.5%
Tetrahedron          2004          60          11619-11628
Isolation and total synthesis of gymnastatin N, a POLO-like kinase 1 active constituent from the fungus Arachniotus punctatus
Chee Wee Phoon, Brinda Somanadhan, Sabrina Cher Hui Heng, Anna Ngo, Siew Bee Ng, Mark S. Butler, Antony D. Buss, Mui Mui Sim
Structure      13C NMR   碳谱模拟图
3 .     N-(trans-cinnamoyl)-L-tyrosine
C18H17NO4     相似度:78.5%
Tetrahedron          2004          60          11619-11628
Isolation and total synthesis of gymnastatin N, a POLO-like kinase 1 active constituent from the fungus Arachniotus punctatus
Chee Wee Phoon, Brinda Somanadhan, Sabrina Cher Hui Heng, Anna Ngo, Siew Bee Ng, Mark S. Butler, Antony D. Buss, Mui Mui Sim
Structure      13C NMR   碳谱模拟图
4 .     N(2-(4-hydroxyphenyl)ethyl)-4-hydroxycinnamide
    相似度:76.9%
Natural Product Research and Development          2005          17          1-3
Chemical Constituents in the Tubers of Ophiopogon japonicus
CHENG Zhi-hong; WU Tao;YU Bo-yang
Structure      13C NMR   碳谱模拟图
5 .     N-p-hydroxy-cis-coumaroyltyramine
    相似度:76.9%
Natural Product Research and Development          2012          24          1554-1556
Chemical Constituents of Annona densicoma Mart.
CHENG Bao-qi; HUANG Wen-hua; YU Jing-guang; GUO Bao-lin; ZHANG Jing
Structure      13C NMR   碳谱模拟图
6 .     trans-N-p-coumaroyltyramine
    相似度:69.2%
Chinese Journal of Natural Medicines          2010          8          429-432
Chemical Constituents from the Flower of Datura metel
YANG Bing-You; XIA Yong-Gang; CHEN Dong; KUANG Hai-Xue
Structure      13C NMR   碳谱模拟图
7 .     Trans-N-p-coumaroyl tyramine
    相似度:69.2%
Archives of Pharmacal Research          2003          26          735-738
Inhibitory effect of Trans-N-p -coumaroyl tryamine from the twigs of Celtis chinensis on the acetylcholinesterase
Dae Keun Kim and Kieseung Lee
Structure      13C NMR   碳谱模拟图
8 .     paprazine
    相似度:69.2%
Chinese Pharmaceutical Journal          2010          45          975-979
Phenolic Components and Flavanones from Dendrobium candidum
LI Yan, WANG Chun-lan, WANG Fang-fei, DONG Hai-ling, GUO Shun-xing, YANG Jun-shan, XIAO Pei-gen
Structure      13C NMR   碳谱模拟图
9 .     compound
    相似度:69.2%
Tetrahedron          1997          53          2025-2028
Polygonapholine, an alkaloid with a novel skeleton, isolated from Polygonatum alte-lobatum
Chun-Nan Lin, Pao-Lin Huang, Chai-Ming Lu, Ru-Rong Wu, Wan-Ping Hu, Jeh-Jeng Wang
Structure      13C NMR   碳谱模拟图
Domyallbesttohaveahappylife.
2楼2014-08-18 16:24:17
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zky_panmeng

木虫 (正式写手)

引用回帖:
2楼: Originally posted by wangkaibo123 at 2014-08-18 16:24:17
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

溶剂选项:
匹配容差: (数字格式,可自行设定)
相似 ...

麻烦你再查一下好吗?
24.9,25.9,28.9~29.5,33.0,33.9,61.2,63.1,65.9,69.7,115.4,130.5,173.4
注:28.9~29.5有多个碳重叠信号,应为饱和(CH2)n 碳链结构
因为按照相似度很高那几个化合物为用chemoffice模拟,差很大呀!就是相似度100%那个模拟出来简直差太远了。。。谢谢!
3楼2014-08-18 16:55:34
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wangkaibo123

荣誉版主 (职业作家)

kerry

优秀版主

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

溶剂选项:
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429个化合物(查询结果仅供参考)
1 .     2-(4-hydroxyphenyl) ethyl trlacontanoate
    相似度:69.2%
Archives of Pharmacal Research          1992          15          322-327
Phytochemical study on Catalpa ovata
Han Suk Young, Min Sun Kim, Hee Juhn Park, Hae Young Chung and Jae Sue Choi
Structure      13C NMR   碳谱模拟图
2 .     1-(26-hydroxyhexacosanoyl)-glycerol
    相似度:69.2%
Journal of Chinese Medicinal Materials          2002          25          794-795
Studies on Chemical Constituents of Caesalpinia decapetala (Roth) Alston
Li Maoxing, Zhang Chenzhong, Li Chong
Structure      13C NMR   碳谱模拟图
3 .     japonin B
C31H60O4     相似度:61.5%
Helvetica Chimica Acta          2007          Vol. 90          318
Nonalkaloid Constituents from Stemona japonica
Xin-Zhou Yang, Li-Gen Lin, Chun-Ping Tang, Yong-Qiang Liu, and Yang Ye
Structure      13C NMR   碳谱模拟图
4 .     O-[2'-hydroxy-3'-(2"-heptenyloxy)]-propyl undecanoate
C21H40O4     相似度:61.5%
Planta Medica          1998          64          225-228
Hypotensive Constituents from the Pods of Moringa oleifera
Shaheen Faizi, Bina Shaheen Siddiqui, Rubeena Saleem, KhaIid Aftab, Farhana Shaheen,and Anawr-ul-Hassan GiIani
Structure      13C NMR   碳谱模拟图
5 .     12-hydroxypentanoic acid methyl ester
C13H26O3     相似度:61.5%
Natural Product Research          2008          22          1151-1157
Chemical constituents of Antrodia camphorata submerged whole broth
Yi-Yuan Shao; Chin-Chu Chen; Hsin-Yi Wang; Hsi-Lin Chiu; Tzong-Hsiung Hseu; Yueh-Hsiung Kuo
Structure      13C NMR   碳谱模拟图
6 .     hexadecanoic acid 2,3-dihydroxypropy ester
    相似度:61.5%
China Journal of Chinese Materia Medica          2008          33          521-526
Chemical constituents from stems of Schisandra propinqua
XU Lijia, LIU Haitao, PENT Yong, XIAO Wei, CHENG Shilin, CHENG Sibao, XIAO Peigen
Structure      13C NMR   碳谱模拟图
7 .     maritolide
C14H22O4     相似度:61.5%
Phytochemistry          1998          49          2505-2507
A phenolic and an aliphatic lactone from Diospyros maritima
Yueh-Hsiung Kuo, Shou-Ling Huang, Chi-I Chang
Structure      13C NMR   碳谱模拟图
8 .     glycerol-1-hexadecanoate
    相似度:61.5%
Korean Journal of Pharmacognosy          1989          20(4)          215-218
A New Aromatic Amide from the Roots of Aconitum pseudolaeve var. erectum
Lee, Hyun-Sun; Ahn, Young-Kook; Han, Dae-Suk
Structure      13C NMR   碳谱模拟图
9 .     Pentadeca-10,14-dien-1-ol
C15H28O     相似度:61.5%
Canadian Journal of Chemistry          2009          87          1180-1199
Design, chemical synthesis, and in vitro biological evaluation of simplified estradiol adenosine hybrids as inhibitors of 17β-hydroxysteroid dehydrogenase type 1
Marie Beérubé and Donald Poirier
Structure      13C NMR   碳谱模拟图
10 .     1-cerotoylglycerol
    相似度:61.5%
Chinese Journal of Marine Drugs          2003          22(4)          8-12
Studies on Chemical constituents from Marine brown alga Ishige Okamurae(II)
TANG Hai-feng, YI Yang-hua, YAO Xin-sheng
Structure      13C NMR   碳谱模拟图
11 .     11-tert-butyldimethylsilyloxy-undecane-1,2-diol
C17H38O3Si     相似度:61.5%
Chemical & Pharmaceutical Bulletin          2010          58          426-428
Mild Deprotection of Methylene Acetals in Combination with Trimethylsilyl Triflate–2,2′-Bipyridyl
Hiromichi Fujioka, Kento Senami, Ozora Kubo, Kenzo Yahata, Yutaka Minamitsuji and Tomohiro Maegawa
Structure      13C NMR   碳谱模拟图
12 .     12-hyroxydodecanoic acid
    相似度:61.5%
Tetrahedron Letters          2000          41          8495-8498
Simplified syntheses of polymerizable bis-substituted phosphatidylcholines with various chain lengths
Soo K. Bae, Se-H. Kim, Jong-D. Kim, Kyo I. Koo, Tai K. Ryeom, Kon Ryeom, Xiaolin Fu, Young H. Chang
Structure      13C NMR   碳谱模拟图
13 .     10-hydroxydecanoic acid
    相似度:61.5%
Tetrahedron Letters          2000          41          8495-8498
Simplified syntheses of polymerizable bis-substituted phosphatidylcholines with various chain lengths
Soo K. Bae, Se-H. Kim, Jong-D. Kim, Kyo I. Koo, Tai K. Ryeom, Kon Ryeom, Xiaolin Fu, Young H. Chang
Structure      13C NMR   碳谱模拟图
Domyallbesttohaveahappylife.
4楼2014-08-18 17:04:54
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