Your request submitted on 2024:11:05 at 12:13:33


  Project:     Forbexanthone   
  Peaklist:     Forbexanthone   
  Requested by:     gaetan.herbette@univ-amu.fr   
  Requested from:     78.113.48.9   
  Requested via:     

  Result from Server - 01:     Reference spectra:      74,435,185        Recall details     
  Result from Server - 02:     Reference spectra:      107,426,223        Recall details     
  Result from Server - 03:     Reference spectra:      177,099,966        Recall details     
  Result from Server - 04:     Reference spectra:      144,833,798        Recall details     
  Result from Server - 05:     Reference spectra:      111,570,000        Recall details     
  All Server:     Reference spectra:      615,365,172  


Original data as given by the user
Lines:
164.5
98.2
167.2
93.4
158.7
134.3
148.0
119.6
113.3
115.7
181.5
104.3
147.5
122.5
132.2
78.6
28.6
28.6
56.4
Selected range for molecular weight 12.0 to 9999.0 amu
Number of signals in reference compounds 1 to 99
Element: N May be present / May be absent
Element: O May be present / May be absent
Element: P May be present / May be absent
Element: S May be present / May be absent
Element: F May be present / May be absent
Element: Cl May be present / May be absent
Element: Br May be present / May be absent
Element: I May be present / May be absent
Element: other Must be absent
No other significant lines present in reference compounds
Constraints already used during search


Remarks on the given input data
  Information:     The given peaklist holds 19 lines  
  Information:     No signal multiplicities given  
  Information:     Deviation - default setting used  
  Information:     No restriction using number of signals given - default setting used  
  Information:     No restriction using elemental composition given - default setting used  
  Information:     No restriction using molecular weight given - default setting used  
Request accepted - result might be poor
More sophisticated usage of restrictions recommended
  Recommendation:     Restrict resulting hitlist by number of signals  
  Recommendation:     Restrict resulting hitlist by elemental composition  
  Recommendation:     Restrict resulting hitlist by molecular weight  
In order to verify your final structure proposal
[ Checking the compatibility of your structure proposal and the experimental 13C-NMR spectral data ]
use the CSEARCH-Robot-Referee




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Your request holds too few constraints - Rating of result disabled
A well-defined request follows the rules below
Elemental composition
  • P and F must be either absent or present
  • Unknown presence or absence of up to 5 elements
Molecular weight Specified range lower/equal 250.0 amu
Number of signals Specified range lower/equal 15
Use more restrictive constraints - Possibility for rating
will be activated again


A general overview on selection of constraints is given here




Structures used for linking
DatabaseStructures available
PUBCHEM154,217,198
COCONUT695,003
LOTUS276,518
NPASS 2.096,235
npatlas 2.033,372
NP-MRD280,096
SuperNatural 3.0449,008


Summary of result
Total number of entries shown:75
Total number of spectra searched:615,365,172
Total number of links to PUBCHEM:116
Total number of links to NP-databases:21
Total CPU-Usage (seconds):2,305
Total I/O-Usage (MBytes):10,298




Structure Proposals sorted by Similarity


No constraints supplied - Recommendation: restrict by
1) Elemental composition and/or
2) Molecular weight and/or
3) Number of signals in reference

 
  Structure proposal #1             Molweight = 391.22 amu        Molecular formula: C19H21NO8
  1.55 - 1.56ppm  
    4x found   
    ZIP-file UTHVOLHTYQBNHY   
 
 
  Structure proposal #2             Molweight = 696.42 amu        Molecular formula: C23H22O6.C15H10O7
  1.69 - 1.69ppm  
    1x found   
    ZIP-file BFRWLXZOFXQFJV   
 
 
  Structure proposal #3             Molweight = 736.45 amu        Molecular formula: C26H26O6.C15H10O7
  1.78 - 1.78ppm  
    1x found   
    ZIP-file WIJRQEGGMARRGA   
 
 
  Structure proposal #4             Molweight = 340.21 amu        Molecular formula: C19H16O6
  1.82 - 1.82ppm  
    2x found   
    ZIP-file FDTSMQAHJQWMRR   
 
 
  Structure proposal #5             Molweight = 624.31 amu        Molecular formula: C28H32O16
  1.82 - 2.28ppm  
    5x found   
    ZIP-file LOVOTONXXBWEEL   
Different spectral pattern
 
 
  Structure proposal #6             Molweight = 830.51 amu        Molecular formula: C46H40NO14+
  1.85 - 1.86ppm  
    3x found   
    ZIP-file BKAQIJPGVWTHRS   
 
 
  Structure proposal #7             Molweight = 359.22 amu        Molecular formula: C18H21N3O5
  1.89 - 1.89ppm  
    1x found   
    ZIP-file YNWUVDJAFPSWDM   
 
 
  Structure proposal #8             Molweight = 1154.68 amu        Molecular formula: C62H58O22
  1.90 - 1.90ppm  
    1x found   
    ZIP-file VAFHCRSYJGMPPG   
Different spectral pattern
 
 
  Structure proposal #9             Molweight = 382.23 amu        Molecular formula: C21H18O7
  2.00 - 2.00ppm  
    2x found   
    ZIP-file WHEMTMQWUKJLIV   
 
 
  Structure proposal #10             Molweight = 408.26 amu        Molecular formula: C24H24O6
  2.02 - 2.02ppm  
    2x found   
    ZIP-file OCYZJBDJUYIHMM   
 
 
  Structure proposal #11             Molweight = 424.25 amu        Molecular formula: C23H20O8
  2.03 - 2.03ppm  
    1x found   
    ZIP-file NZIANEPQOIXOGI   
Different spectral pattern
 
 
  Structure proposal #12             Molweight = 486.33 amu        Molecular formula: C30H30O6
  2.06 - 2.06ppm  
    1x found   
    ZIP-file JDNRLEDQUOYSPS   
 
 
  Structure proposal #13             Molweight = 674.44 amu        Molecular formula: C39H34N2O9
  2.06 - 2.10ppm  
    2x found   
    ZIP-file QHXYPLIKIOHDHQ   
Different spectral pattern
 
 
  Structure proposal #14             Molweight = 382.23 amu        Molecular formula: C21H18O7
  2.10 - 2.10ppm  
    1x found   
    ZIP-file BMRPPBOVZCXJLM   
 
 
  Structure proposal #15             Molweight = 559.34 amu        Molecular formula: C30H25NO10
  2.12 - 2.12ppm  
    1x found   
    ZIP-file PBPYHFWRSVYWAZ   
Different spectral pattern
 
 
  Structure proposal #16             Molweight = 588.36 amu        Molecular formula: C33H32O10
  2.16 - 2.16ppm  
    3x found   
    ZIP-file JGWZSZSEHHNPCR   
Different spectral pattern
 
 
  Structure proposal #17             Molweight = 1041.58 amu        Molecular formula: C19H19N7O6.C15H10O7.C6H6N2O.C6H8O6
  2.19 - 2.19ppm  
    1x found   
    ZIP-file IWMYFFJXCSPGGP   
Different spectral pattern
 
 
  Structure proposal #18             Molweight = 547.34 amu        Molecular formula: C30H29NO9
  2.19 - 2.19ppm  
    3x found   
    ZIP-file YCYRMTDEEUGSQO   
Different spectral pattern
 
 
  Structure proposal #19             Molweight = 636.40 amu        Molecular formula: C36H28O11
  2.20 - 2.20ppm  
    2x found   
    ZIP-file QELMHHRFQHXGAO   
Different spectral pattern
 
 
  Structure proposal #20             Molweight = 646.41 amu        Molecular formula: C37H26O11
  2.22 - 2.23ppm  
    4x found   
    ZIP-file CSURFSYIPWJGRK   
Different spectral pattern
 
 
  Structure proposal #21             Molweight = 628.37 amu        Molecular formula: C31H28F4N4O6
  2.22 - 2.22ppm  
    1x found   
    ZIP-file KAHNJRAGQDDUMW   
 
 
  Structure proposal #22             Molweight = 608.31 amu        Molecular formula: C28H32O15
  2.23 - 2.23ppm  
    1x found   
    ZIP-file VKSJLDQAVRCSPL   
Different spectral pattern
 
 
  Structure proposal #23             Molweight = 549.33 amu        Molecular formula: C29H27NO10
  2.24 - 2.24ppm  
    1x found   
    ZIP-file FPTSGAAACQGSOW   
Different spectral pattern
 
 
  Structure proposal #24             Molweight = 626.39 amu        Molecular formula: C34H30N2O10
  2.24 - 2.24ppm  
    1x found   
    ZIP-file HWZOGELYLBCAHM   
Different spectral pattern
 
 
  Structure proposal #25             Molweight = 674.44 amu        Molecular formula: C39H34N2O9
  2.24 - 2.28ppm  
    7x found   
    ZIP-file VULQLTOYHNVASU   
Different spectral pattern
 
 
  Structure proposal #26             Molweight = 724.43 amu        Molecular formula: C22H18O10.C17H14O4
  2.24 - 2.24ppm  
    1x found   
    ZIP-file VYUJFEJSRCUIKB   
 
 
  Structure proposal #27             Molweight = 714.89 amu        Molecular formula: C32H31ClF4N2O8S
  2.25 - 2.46ppm  
    3x found   
    ZIP-file PRJDIFHSZWLSGN   
Different spectral pattern
 
 
  Structure proposal #28             Molweight = 684.41 amu        Molecular formula: C37H32O13
  2.26 - 2.34ppm  
    4x found   
    ZIP-file NBAWIKFNFWOFRT   
Different spectral pattern
 
 
  Structure proposal #29             Molweight = 638.40 amu        Molecular formula: C35H30N2O10
  2.27 - 2.27ppm  
    1x found   
    ZIP-file PQPGLMPQNHBXON   
Different spectral pattern
 
 
  Structure proposal #30             Molweight = 548.33 amu        Molecular formula: C30H28O10
  2.27 - 2.27ppm  
    2x found   
    ZIP-file UMHUIUBPLNPTMK   
Different spectral pattern
 
 
  Structure proposal #31             Molweight = 650.42 amu        Molecular formula: C38H34O10
  2.27 - 2.27ppm  
    1x found   
    ZIP-file WERCBVZGNWWFIL   
Different spectral pattern
 
 
  Structure proposal #32             Molweight = 431.26 amu        Molecular formula: C20H25N5O6
  2.28 - 2.28ppm  
    1x found   
    ZIP-file UCWUTNBKMOYHTJ   
 
 
  Structure proposal #33             Molweight = 508.31 amu        Molecular formula: C28H28O9
  2.28 - 2.30ppm  
    2x found   
    ZIP-file PGUSFGDXTAXCOY   
 
 
  Structure proposal #34             Molweight = 473.29 amu        Molecular formula: C26H35NO7
  2.29 - 2.29ppm  
    1x found   
    ZIP-file FPECCRDHTWVNFW   
Different spectral pattern
 
 
  Structure proposal #35             Molweight = 431.26 amu        Molecular formula: C20H25N5O6
  2.29 - 2.29ppm  
    1x found   
    ZIP-file KIYPWADWUVIQFL   
 
 
  Structure proposal #36             Molweight = 392.26 amu        Molecular formula: C24H24O5
  2.29 - 2.29ppm  
    1x found   
    ZIP-file PLKQPRRVFTZBAE   
 
 
  Structure proposal #37             Molweight = 624.38 amu        Molecular formula: C35H28O11
  2.30 - 2.30ppm  
    1x found   
    ZIP-file FZFACVBRJAFBNP   
Different spectral pattern
 
 
  Structure proposal #38             Molweight = 490.33 amu        Molecular formula: C30H34O6
  2.30 - 2.30ppm  
    2x found   
    ZIP-file NARALRJVEWSVHD   
 
 
  Structure proposal #39             Molweight = 566.33 amu        Molecular formula: C30H30O11
  2.30 - 2.30ppm  
    2x found   
    ZIP-file ZZEOHFKNCQYMSG   
Different spectral pattern
 
 
  Structure proposal #40             Molweight = 882.48 amu        Molecular formula: C44H34O20
  2.32 - 2.32ppm  
    1x found   
    ZIP-file FQXKSGFYFITSPQ   
Different spectral pattern
 
 
  Structure proposal #41             Molweight = 407.27 amu        Molecular formula: C22H21N3O5
  2.32 - 2.32ppm  
    1x found   
    ZIP-file GWBXZQDRCLYZIP   
 
 
  Structure proposal #42             Molweight = 520.33 amu        Molecular formula: C30H32O8
  2.32 - 2.32ppm  
    1x found   
    ZIP-file ROOBWRFBMSRDSD   
Different spectral pattern
 
 
  Structure proposal #43             Molweight = 896.49 amu        Molecular formula: C45H36O20
  2.32 - 2.32ppm  
    1x found   
    ZIP-file UBJBDUUSFQNEBA   
Different spectral pattern
 
 
  Structure proposal #44             Molweight = 544.31 amu        Molecular formula: C28H32O11
  2.34 - 2.34ppm  
    1x found   
    ZIP-file UOCDEBLBCGOGLG   
 
 
  Structure proposal #45             Molweight = 854.61 amu        Molecular formula: C45H54N6O9S
  2.35 - 2.37ppm  
    4x found   
    ZIP-file GGKVTMPLEOODRX   
Different spectral pattern
 
 
  Structure proposal #46             Molweight = 716.42 amu        Molecular formula: C22H18O10.C16H18O4
  2.35 - 2.35ppm  
    1x found   
    ZIP-file ONBQIVLYNCYRHK   
Different spectral pattern
 
 
  Structure proposal #47             Molweight = 938.56 amu        Molecular formula: C45H46N8O15
  2.35 - 2.35ppm  
    2x found   
    ZIP-file OPHPLXJLVOCOPC   
Different spectral pattern
 
 
  Structure proposal #48             Molweight = 1488.94 amu        Molecular formula: C77H76N4O25S
  2.35 - 2.35ppm  
    1x found   
    ZIP-file OYXBAMQTAYJYRS   
Different spectral pattern
 
 
  Structure proposal #49             Molweight = 624.40 amu        Molecular formula: C35H32N2O9
  2.35 - 2.35ppm  
    2x found   
    ZIP-file UIEVLPRKYIOBRT   
Different spectral pattern
 
 
  Structure proposal #50             Molweight = 792.55 amu        Molecular formula: C40H52N6O9S
  2.36 - 2.37ppm  
    2x found   
    ZIP-file ZJLHQUDFYRSQRM   
Different spectral pattern
 
 
  Structure proposal #51             Molweight = 515.32 amu        Molecular formula: C28H37NO8
  2.41 - 2.41ppm  
    1x found   
    ZIP-file KQMXTGOLNWMWML   
Different spectral pattern
 
 
  Structure proposal #52             Molweight = 784.42 amu        Molecular formula: C38H40O18
  2.41 - 2.41ppm  
    1x found   
    ZIP-file LLECSJWFKSKWSI   
Different spectral pattern
 
 
  Structure proposal #53             Molweight = 773.47 amu        Molecular formula: C38H43N7O11
  2.44 - 2.44ppm  
    1x found   
    ZIP-file HPBXXKPUKGNONL   
Different spectral pattern
 
 
  Structure proposal #54             Molweight = 337.23 amu        Molecular formula: C20H19NO4
  2.44 - 2.44ppm  
    1x found   
    ZIP-file RMLDGROOTDFTCL   
Different spectral pattern
 
 
  Structure proposal #55             Molweight = 591.38 amu        Molecular formula: C34H25NO9
  2.45 - 2.45ppm  
    1x found   
    ZIP-file PYMDTGNTRMSSGF   
Different spectral pattern
 
 
  Structure proposal #56             Molweight = 573.35 amu        Molecular formula: C31H27NO10
  2.46 - 2.46ppm  
    1x found   
    ZIP-file HXYDGAWCFNTNGI   
Different spectral pattern
 
 
  Structure proposal #57             Molweight = 400.23 amu        Molecular formula: C21H20O8
  2.48 - 2.48ppm  
    1x found   
    ZIP-file FARFZQNVSOJULQ   
Different spectral pattern
 
 
  Structure proposal #58             Molweight = 621.39 amu        Molecular formula: C35H27NO10
  2.48 - 2.48ppm  
    1x found   
    ZIP-file HKLZTYORFMETHX   
Different spectral pattern
 
 
  Structure proposal #59             Molweight = 468.29 amu        Molecular formula: C26H28O8
  2.49 - 2.49ppm  
    1x found   
    ZIP-file ULBHYLFUEKDETJ   
Different spectral pattern
 
 
  Structure proposal #60             Molweight = 517.32 amu        Molecular formula: C28H23NO9
  2.50 - 2.50ppm  
    1x found   
    ZIP-file LCGFAZIBUURPDA   
 
 
  Structure proposal #61             Molweight = 527.32 amu        Molecular formula: C28H24F3NO6
  2.50 - 2.50ppm  
    1x found   
    ZIP-file NGLNFRQYRKAJJV   
Different spectral pattern
 
 
  Structure proposal #62             Molweight = 400.23 amu        Molecular formula: C21H20O8
  2.51 - 2.51ppm  
    1x found   
    ZIP-file QVZMXQYIIGURQW   
Different spectral pattern
 
 
  Structure proposal #63             Molweight = 614.43 amu        Molecular formula: C33H33F3N8O
  2.53 - 2.53ppm  
    1x found   
    ZIP-file HNGFDYDYOQVEPR   
Different spectral pattern
 
 
  Structure proposal #64             Molweight = 406.73 amu        Molecular formula: C23H16ClFN2O2
  2.54 - 2.54ppm  
    1x found   
    ZIP-file LOPPXGANJWGNHK   
Different spectral pattern
 
 
  Structure proposal #65             Molweight = 622.32 amu        Molecular formula: C29H34O15
  2.55 - 2.55ppm  
    1x found   
    ZIP-file OYIIRHRYYXKHHG   
Different spectral pattern
 
 
  Structure proposal #66             Molweight = 575.39 amu        Molecular formula: C35H45NO6
  2.55 - 2.55ppm  
    1x found   
    ZIP-file RMVZUAIZGGPXDC   
Different spectral pattern
 
 
  Structure proposal #67             Molweight = 578.35 amu        Molecular formula: C32H34O10
  2.55 - 2.61ppm  
    4x found   
    ZIP-file JOJDSZIPMXOBLL   
Different spectral pattern
 
 
  Structure proposal #68             Molweight = 560.20 amu        Molecular formula: C26H25IO6
  2.56 - 2.56ppm  
    1x found   
    ZIP-file IPYSPVLEYMUDMN   
 
 
  Structure proposal #69             Molweight = 561.38 amu        Molecular formula: C34H43NO6
  2.56 - 2.56ppm  
    1x found   
    ZIP-file KOINQBSLUHJYRH   
Different spectral pattern
 
 
  Structure proposal #70             Molweight = 988.74 amu        Molecular formula: C60H48N10O5
  2.56 - 2.56ppm  
    1x found   
    ZIP-file ONHAMRKWMJWYTR   
 
 
  Structure proposal #71             Molweight = 764.43 amu        Molecular formula: C39H34F2O14
  2.57 - 2.57ppm  
    1x found   
    ZIP-file SOBUPDJFMNHVQS   
Different spectral pattern
 
 
  Structure proposal #72             Molweight = 550.33 amu        Molecular formula: C30H30O10
  2.57 - 2.64ppm  
    4x found   
    ZIP-file AWIJZJKQVBMQJN   
Different spectral pattern
 
 
  Structure proposal #73             Molweight = 870.43 amu        Molecular formula: C39H50O22
  2.58 - 2.58ppm  
    1x found   
    ZIP-file XWEFVEFGSLLUFG   
Different spectral pattern
 
 
  Structure proposal #74             Molweight = 523.33 amu        Molecular formula: C29H27F2NO6
  2.60 - 2.60ppm  
    1x found   
    ZIP-file ZBVLMEYGYPTOFY   
Different spectral pattern
 
 
  Structure proposal #75             Molweight = 410.27 amu        Molecular formula: C23H26N2O5
  2.61 - 2.61ppm  
    1x found   
    ZIP-file JNHKHVGMCKVKLN   
Different spectral pattern
 






Summary of Ring Systems / Substitution Patterns found in Reference Compounds
Sorted by 1) Occurence and 2) Deviation
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Total number of spectra searched:  615,365,172

Total CPU-Usage (seconds):  2,305

Total I/O-Usage (MBytes):  10,298


Job finished on Tue, 05 Nov 2024 14:00