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Date Ref. Batch Iupac Structure NMR IR Mass Keyword Param.
  Configure E-learning exercise 27 Nov 2009 16:14 34 27112009
Nuc. Solvent Temp. (K) [] Exp. File
1H D2O null zg.eretic.1H.2 381194 Comparator A
Spectro Exp. File
Spectro Exp. File
  Configure E-learning exercise 17 Mar 2015 22:09 Ru2(dppb)3Cl2
Nuc. Solvent Temp. (K) [] Exp. File
null 0 Comparator A
null 0 Comparator A
Spectro Exp. File
Spectro Exp. File
  Configure E-learning exercise 10 Oct 2014 23:45 Sk-2
Nuc. Solvent Temp. (K) [] Exp. File
null 0 Comparator A
null 0 Comparator A
Spectro Exp. File
Spectro Exp. File
  Configure E-learning exercise 6 May 2013 06:22
Nuc. Solvent Temp. (K) [] Exp. File
13C null 43279 Comparator A
null 0 Comparator A
1H null 63540 Comparator A
13C null 43279 Comparator A
null 133441 Comparator A
Spectro Exp. File
Spectro Exp. File
2707
4131
2109
2109
122174
  Configure E-learning exercise 22 Oct 2013 15:41
Nuc. Solvent Temp. (K) [] Exp. File
1H CDCl3 null zg30 748194 Comparator A
Spectro Exp. File
Spectro Exp. File
  Configure E-learning exercise 4 Apr 2013 09:52
Nuc. Solvent Temp. (K) [] Exp. File
null 92 Comparator A
Spectro Exp. File
Spectro Exp. File
  Configure E-learning exercise 1 Feb 2013 21:36 020132013 1
Pregn-4-ene-3,20-dione
Molfile CC(=O)[C@H]3CCC4C2CCC1=CC(=O)CC[C@]1(C)C2CC[C@]34C
JME 2010.01.2 Fri Feb 01 14:38:29 CST 2013
 
 23 26  0  0  0  0  0  0  0  0999 V2000
   10.3163    6.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    3.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1827    5.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    7.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    0.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    0.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    2.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3371    3.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142    2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    4.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    2.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703    5.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9469    6.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703    2.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142    4.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    2.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1827    2.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    2.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1827    4.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
 22  2  1  1  0  0  0
 23  3  1  1  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 19 15  1  1  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
C21H30O2
Nuc. Solvent Temp. (K) [] Exp. File
1H null 65596 Comparator A
Spectro Exp. File
Spectro Exp. File
Progesterone
  Configure E-learning exercise 11 May 2010 14:14 BocLeuOH
Molfile Untitled ACS Document 1996-5
  ChemDraw04220915202D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0      
  2  3  1  0      
  2  4  1  0      
  4  5  1  0      
  5  6  1  0      
  6  7  1  0      
  7  8  2  0      
  7  9  1  0      
  9 10  1  0      
 10 11  1  0      
 10 12  1  0      
 10 13  1  0      
  5 14  1  0      
 14 15  2  0      
 14 16  1  0      
M  END
C11H21NO4
Nuc. Solvent Temp. (K) [] Exp. File
1H DMSO null zg 196683 Comparator A
Spectro Exp. File
Spectro Exp. File
  Configure E-learning exercise 18 Jul 2008 12:32 methaqualone
Methaqualone
2-Methyl-3-tolyl-4-oxybensdiazine
2-Methyl-3-o-tolyl-4(3H)-quinazolinone
Molfile Cc1ccccc1n3c(C)nc2ccccc2c3=O
JME 2006.05 Thu Apr 16 14:41:06 CEST 2009

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.3607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    5.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    1.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    3.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    5.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    2.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    5.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    2.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    2.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    3.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    3.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
C16H14N2O
Nuc. Solvent Temp. (K) [] Exp. File
1H DMSO null null cosy 7029654 Comparator A
1H DMSO null null hsqc 8083306 Comparator A
1H DMSO null null zg 216135 Comparator A
1H DMSO null null tocsy 4397228 Comparator A
1H DMSO null null roesy 4663504 Comparator A
Spectro Exp. File
Spectro Exp. File
RN
72-44-6
0
  Configure E-learning exercise 18 Jul 2008 12:30 caffeine
Caffeine
1,3,7-trimethylxanthine
Molfile caffeine.cdx
  ChemDraw02030610052D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.4357    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    0.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788   -1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0      
  1  3  1  0      
  3  4  2  0      
  4  5  1  0      
  5  2  1  0      
  2  6  1  0      
  6  7  1  0      
  7  8  1  0      
  8  9  1  0      
  9  1  1  0      
  8 10  2  0      
  6 11  2  0      
  9 12  1  0      
  5 13  1  0      
  7 14  1  0      
M  END
C8H10N4O2
Nuc. Solvent Temp. (K) [] Exp. File
1H DMSO null hsqc 7196883 Comparator A
1H DMSO null null zg 209776 Comparator A
1H DMSO null null roesy 3904911 Comparator A
1H DMSO null null cosy 6967367 Comparator A
Spectro Exp. File
Spectro Exp. File
RN
58-08-2
0
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Copyright: Julien Wist (Universidad del Valle, Cali, Colombia) and Luc Patiny (Ecole Polytechnique Fédérale de Lausanne, Switzerland)