NP-MRD: Showing NP-Card for 3,6-dibenzyl-2-hydroxy-5-methoxypyrazine (NP0023188)

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Record Information

Version

2.0

Created at

2021-01-06 08:18:06 UTC

Updated at

2021-07-15 17:41:04 UTC

NP-MRD ID

NP0023188

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,6-dibenzyl-2-hydroxy-5-methoxypyrazine

Provided By

NPAtlas

Description

2,5-Dibenzyl-3-hydroxy-6-methoxypyrazine, also known as 10,10-dibromo-9(10H)-anthracenone or 3,6-DBHM-pyrazine, belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring. 3,6-dibenzyl-2-hydroxy-5-methoxypyrazine is found in Albatrellus confluens. Based on a literature review very few articles have been published on 2,5-Dibenzyl-3-hydroxy-6-methoxypyrazine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105403D          

 41 43  0  0  0  0            999 V2000
   -0.7697    1.9077    2.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    0.7929    2.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    0.3038    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    0.8771    0.5660 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    0.4489   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    1.1487   -0.8494 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7650    0.4562   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518   -0.3806   -1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178   -1.0398   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934   -0.8460    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021   -0.0015    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.6351    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -0.6340   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -1.0605   -2.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836   -1.2316   -0.8015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -0.7780    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355   -1.4811    0.6151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5723   -0.7987    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701   -0.0110    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4245    0.6011    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9086    0.4550   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235   -0.3316   -1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -0.9420   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834    2.2693    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    2.7514    2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    1.5729    3.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    1.3155   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    2.1561   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081   -0.5456   -2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525   -1.7031   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9958   -1.3662    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268    0.1114    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    1.2837    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398   -2.0516   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160   -2.5197    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598   -1.6361    1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    0.1439    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0184    1.2418    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135    0.9277   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5740   -0.4743   -2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -1.5672   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16  3  2  0  0  0  0
 23 18  1  0  0  0  0
 12  7  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END

     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
   -0.7697    1.9077    2.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    0.7929    2.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    0.3038    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    0.8771    0.5660 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    0.4489   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    1.1487   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650    0.4562   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518   -0.3806   -1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178   -1.0398   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934   -0.8460    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021   -0.0015    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.6351    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -0.6340   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -1.0605   -2.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836   -1.2316   -0.8015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -0.7780    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355   -1.4811    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.7987    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701   -0.0110    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4245    0.6011    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9086    0.4550   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235   -0.3316   -1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -0.9420   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834    2.2693    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    2.7514    2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    1.5729    3.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    1.3155   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    2.1561   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081   -0.5456   -2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525   -1.7031   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9958   -1.3662    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268    0.1114    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    1.2837    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398   -2.0516   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160   -2.5197    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598   -1.6361    1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    0.1439    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0184    1.2418    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135    0.9277   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5740   -0.4743   -2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -1.5672   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16  3  2  0
 23 18  1  0
 12  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
M  END


  Mrv1652306242105403D          

 41 43  0  0  0  0            999 V2000
   -0.7697    1.9077    2.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    0.7929    2.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    0.3038    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    0.8771    0.5660 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    0.4489   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    1.1487   -0.8494 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7650    0.4562   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518   -0.3806   -1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178   -1.0398   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934   -0.8460    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021   -0.0015    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.6351    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -0.6340   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -1.0605   -2.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836   -1.2316   -0.8015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -0.7780    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355   -1.4811    0.6151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5723   -0.7987    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701   -0.0110    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4245    0.6011    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9086    0.4550   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235   -0.3316   -1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -0.9420   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834    2.2693    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    2.7514    2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    1.5729    3.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    1.3155   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    2.1561   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081   -0.5456   -2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525   -1.7031   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9958   -1.3662    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268    0.1114    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    1.2837    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398   -2.0516   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160   -2.5197    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598   -1.6361    1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    0.1439    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0184    1.2418    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135    0.9277   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5740   -0.4743   -2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -1.5672   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16  3  2  0  0  0  0
 23 18  1  0  0  0  0
 12  7  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023188

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)C(=NC(OC([H])([H])[H])=C1C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O2/c1-23-19-17(13-15-10-6-3-7-11-15)20-18(22)16(21-19)12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,20,22)

> <INCHI_KEY>
HDGSSKSUEFFBRK-UHFFFAOYSA-N

> <FORMULA>
C19H18N2O2

> <MOLECULAR_WEIGHT>
306.3584

> <EXACT_MASS>
306.13682783

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.84378435167112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6-dibenzyl-5-methoxy-1,2-dihydropyrazin-2-one

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.615066055

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.487662014239502

> <JCHEM_PKA_STRONGEST_BASIC>
-2.651215902093805

> <JCHEM_POLAR_SURFACE_AREA>
50.69

> <JCHEM_REFRACTIVITY>
100.26069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dibenzyl-5-methoxy-1H-pyrazin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
   -0.7697    1.9077    2.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    0.7929    2.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    0.3038    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    0.8771    0.5660 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    0.4489   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    1.1487   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650    0.4562   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518   -0.3806   -1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178   -1.0398   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934   -0.8460    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021   -0.0015    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.6351    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -0.6340   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -1.0605   -2.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836   -1.2316   -0.8015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -0.7780    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355   -1.4811    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.7987    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701   -0.0110    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4245    0.6011    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9086    0.4550   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235   -0.3316   -1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -0.9420   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834    2.2693    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    2.7514    2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    1.5729    3.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    1.3155   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    2.1561   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081   -0.5456   -2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525   -1.7031   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9958   -1.3662    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268    0.1114    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    1.2837    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398   -2.0516   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160   -2.5197    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598   -1.6361    1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    0.1439    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0184    1.2418    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135    0.9277   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5740   -0.4743   -2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -1.5672   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16  3  2  0
 23 18  1  0
 12  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.770   1.908   2.757  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.309   0.793   2.072  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.598   0.304   0.960  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.552   0.877   0.566  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.282   0.449  -0.499  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.545   1.149  -0.849  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.765   0.456  -0.440  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.452  -0.381  -1.285  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.618  -1.040  -0.879  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.093  -0.846   0.405  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.402  -0.002   1.260  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.260   0.635   0.840  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.782  -0.634  -1.184  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.430  -1.061  -2.177  0.00  0.00           O+0
HETATM   15  N   UNK     0      -0.384  -1.232  -0.802  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.092  -0.778   0.270  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.336  -1.481   0.615  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.572  -0.799   0.239  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.270  -0.011   1.122  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.425   0.601   0.691  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.909   0.455  -0.592  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.223  -0.332  -1.494  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.059  -0.942  -1.041  0.00  0.00           C+0
HETATM   24  H   UNK     0       0.183   2.269   2.315  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.480   2.751   2.785  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.512   1.573   3.804  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.533   1.315  -1.950  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.512   2.156  -0.348  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.108  -0.546  -2.283  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.152  -1.703  -1.564  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.996  -1.366   0.693  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.827   0.111   2.260  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.737   1.284   1.512  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.740  -2.052  -1.341  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.316  -2.520   0.204  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.360  -1.636   1.731  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.950   0.144   2.143  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.018   1.242   1.359  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.814   0.928  -0.949  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.574  -0.474  -2.522  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.521  -1.567  -1.770  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7   27   28                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10   30                                                  
CONECT   10    9   11   31                                                  
CONECT   11   10   12   32                                                  
CONECT   12   11    7   33                                                  
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   34                                                  
CONECT   16   15   17    3                                                  
CONECT   17   16   18   35   36                                             
CONECT   18   17   19   23                                                  
CONECT   19   18   20   37                                                  
CONECT   20   19   21   38                                                  
CONECT   21   20   22   39                                                  
CONECT   22   21   23   40                                                  
CONECT   23   22   18   41                                                  
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    6                                                            
CONECT   28    6                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   12                                                            
CONECT   34   15                                                            
CONECT   35   17                                                            
CONECT   36   17                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

RDKit          3D

41 43  0  0  0  0  0  0  0  0999 V2000
   -0.7697    1.9077    2.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    0.7929    2.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    0.3038    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    0.8771    0.5660 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    0.4489   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    1.1487   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650    0.4562   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518   -0.3806   -1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178   -1.0398   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934   -0.8460    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021   -0.0015    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.6351    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -0.6340   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -1.0605   -2.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836   -1.2316   -0.8015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -0.7780    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355   -1.4811    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.7987    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701   -0.0110    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4245    0.6011    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9086    0.4550   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235   -0.3316   -1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -0.9420   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834    2.2693    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    2.7514    2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    1.5729    3.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    1.3155   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    2.1561   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081   -0.5456   -2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525   -1.7031   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9958   -1.3662    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268    0.1114    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    1.2837    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398   -2.0516   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160   -2.5197    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598   -1.6361    1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    0.1439    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0184    1.2418    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135    0.9277   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5740   -0.4743   -2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -1.5672   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16  3  2  0
 23 18  1  0
 12  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
10,10-Dibromo-9(10H)-anthracenone	HMDB
5-Methoxy-3,6-bis(phenylmethyl)-2(1H)-pyrazinone, 9ci	HMDB
3,6-Dibenzyl-2-hydroxy-5-methoxypyrazine	HMDB
3,6-DBHM-Pyrazine	HMDB

Chemical Formula

C₁₉H₁₈N₂O₂

Average Mass

306.3584 Da

Monoisotopic Mass

306.13683 Da

IUPAC Name

3,6-dibenzyl-5-methoxy-1,2-dihydropyrazin-2-one

Traditional Name

3,6-dibenzyl-5-methoxy-1H-pyrazin-2-one

CAS Registry Number

Not Available

SMILES

COC1=C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=CC=C2)=N1

InChI Identifier

InChI=1S/C19H18N2O2/c1-23-19-17(13-15-10-6-3-7-11-15)20-18(22)16(21-19)12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,20,22)

InChI Key

HDGSSKSUEFFBRK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Albatrellus confluens	NPAtlas	8688180

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrazines

Direct Parent

Methoxypyrazines

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.3	ALOGPS
logP	3.62	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	10.49	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.26 m³·mol⁻¹	ChemAxon
Polarizability	32.84 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon