NP-MRD: Showing NP-Card for suberitine C (NP0041456)

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Record Information

Version

2.0

Created at

2021-06-20 23:22:01 UTC

Updated at

2021-06-30 00:15:59 UTC

NP-MRD ID

NP0041456

Secondary Accession Numbers

None

Natural Product Identification

Common Name

suberitine C

Provided By

JEOL Database JEOL Logo

Description

8,9,9,8',9',9'-Hexamethoxy-3,3'-bi[9H-benzo[de][1,6]naphthyridine] belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other. suberitine C was first documented in 2012 (Liu, C., et al.). Based on a literature review very few articles have been published on 8,9,9,8',9',9'-Hexamethoxy-3,3'-bi[9H-benzo[de][1,6]naphthyridine].

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101223D          

 64 69  0  0  0  0            999 V2000
    6.5709   -1.6311    5.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840   -0.3948    5.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -0.1369    4.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309    1.0840    3.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910    1.4895    2.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728    2.7313    2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393    3.1035    1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529    2.3372    1.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522    1.1290    1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    0.3309    1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    0.7487    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    1.0958   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    1.4599   -1.4656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    1.5084   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    1.2180    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536    1.3282    0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4390    1.0104    2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969    0.5993    2.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205    0.5029    2.4834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223    0.8144    1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161    1.8360   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924    2.0777   -1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6160    1.8519   -2.0453 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.8153    0.6730   -2.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431    0.5791   -3.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766   -0.8956    2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543   -1.3819    3.0704 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593   -0.6096    3.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    0.6592    2.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269   -1.1839    4.0991 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5029   -2.1693    3.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380   -3.4711    3.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913   -1.7718    5.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -0.9127    6.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4330   -1.6265    5.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9382   -2.4768    5.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472   -1.7418    4.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004    1.8002    4.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116    3.4000    2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    4.0609    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    1.0802   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4416    1.0854    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580    0.3359    3.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1892    2.0444    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4179    0.9634   -3.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2552    2.4444   -3.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4466   -1.4466    7.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848    0.0024    6.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 20  1  0  0  0  0
 31 32  2  0  0  0  0
 20 19  1  0  0  0  0
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  5 33  2  0  0  0  0
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  9 33  1  0  0  0  0
 33 32  1  0  0  0  0
 15 16  1  0  0  0  0
 10 30  2  0  0  0  0
 16 21  1  0  0  0  0
 32 34  1  0  0  0  0
 21 22  2  0  0  0  0
  5  6  1  0  0  0  0
 22 25  1  0  0  0  0
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 14 15  2  0  0  0  0
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 34 35  1  0  0  0  0
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M  END

     RDKit          3D

 64 69  0  0  0  0  0  0  0  0999 V2000
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    5.8840   -0.3948    5.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212101223D          

 64 69  0  0  0  0            999 V2000
    6.5709   -1.6311    5.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840   -0.3948    5.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -0.1369    4.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309    1.0840    3.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910    1.4895    2.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728    2.7313    2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393    3.1035    1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529    2.3372    1.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8351    1.2180    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3969    0.5993    2.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205    0.5029    2.4834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223    0.8144    1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0281    2.6741   -2.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5766   -0.8956    2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543   -1.3819    3.0704 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593   -0.6096    3.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    0.6592    2.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269   -1.1839    4.0991 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5029   -2.1693    3.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380   -3.4711    3.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913   -1.7718    5.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -0.9127    6.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4330   -1.6265    5.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9382   -2.4768    5.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472   -1.7418    4.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004    1.8002    4.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116    3.4000    2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    4.0609    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    1.0802   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4416    1.0854    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580    0.3359    3.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1892    2.0444    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4179    0.9634   -3.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2552    2.4444   -3.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8692    4.9903   -2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650    4.0900   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -0.3704   -4.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385    1.3812   -4.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    0.5795   -3.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -1.5567    2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -3.4814    3.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917   -4.1034    2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525   -3.9055    4.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690   -0.6667    5.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   -1.4466    7.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848    0.0024    6.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 20  1  0  0  0  0
 31 32  2  0  0  0  0
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 21 22  2  0  0  0  0
  5  6  1  0  0  0  0
 22 25  1  0  0  0  0
 34  3  1  0  0  0  0
 25 14  1  0  0  0  0
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  9 10  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
 34 35  1  0  0  0  0
  4  5  1  0  0  0  0
 34 37  1  0  0  0  0
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 11 20  2  0  0  0  0
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 29 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041456

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=NC2=C(C([H])=NC3=C2C(=C1[H])C([H])=C(OC([H])([H])[H])C3(OC([H])([H])[H])OC([H])([H])[H])C1=C([H])N=C2C3=C(C([H])=C([H])N=C13)C([H])=C(OC([H])([H])[H])C2(OC([H])([H])[H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H26N4O6/c1-33-19-11-15-7-9-29-23-17(13-31-25(21(15)23)27(19,35-3)36-4)18-14-32-26-22-16(8-10-30-24(18)22)12-20(34-2)28(26,37-5)38-6/h7-14H,1-6H3

> <INCHI_KEY>
HZXAPLBNYQWRAR-UHFFFAOYSA-N

> <FORMULA>
C28H26N4O6

> <MOLECULAR_WEIGHT>
514.538

> <EXACT_MASS>
514.185234573

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
54.324871723259214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11,12,12-trimethoxy-4-{11,12,12-trimethoxy-2,6-diazatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,8,10-hexaen-4-yl}-2,6-diazatricyclo[7.3.1.0^{5,13}]trideca-1,3,5,7,9(13),10-hexaene

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.6563557526666663

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6504025796023625

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000003

> <JCHEM_REFRACTIVITY>
139.92399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11,12,12-trimethoxy-4-{11,12,12-trimethoxy-2,6-diazatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,8,10-hexaen-4-yl}-2,6-diazatricyclo[7.3.1.0^{5,13}]trideca-1,3,5,7,9(13),10-hexaene

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 69  0  0  0  0  0  0  0  0999 V2000
    6.5709   -1.6311    5.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9309    1.0840    3.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9728    2.7313    2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393    3.1035    1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529    2.3372    1.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522    1.1290    1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    0.3309    1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    0.7487    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    1.0958   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    1.4599   -1.4656 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8351    1.2180    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3969    0.5993    2.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8223    0.8144    1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161    1.8360   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924    2.0777   -1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0281    2.6741   -2.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3044    2.0466   -3.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160    1.8519   -2.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3033    2.9973   -2.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    4.1862   -2.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153    0.6730   -2.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431    0.5791   -3.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766   -0.8956    2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543   -1.3819    3.0704 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593   -0.6096    3.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    0.6592    2.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269   -1.1839    4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5029   -2.1693    3.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380   -3.4711    3.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913   -1.7718    5.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -0.9127    6.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4330   -1.6265    5.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9382   -2.4768    5.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472   -1.7418    4.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004    1.8002    4.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116    3.4000    2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    4.0609    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    1.0802   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5580    0.3359    3.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1892    2.0444    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4179    0.9634   -3.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2552    2.4444   -3.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388    2.2881   -4.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8692    4.9903   -2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650    4.0900   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8919    0.5795   -3.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -1.5567    2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -3.4814    3.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917   -4.1034    2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525   -3.9055    4.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690   -0.6667    5.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   -1.4466    7.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848    0.0024    6.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 20  1  0
 31 32  2  0
 20 19  1  0
 19 18  2  0
  5 33  2  0
 18 17  1  0
 17 16  2  0
  9 33  1  0
 33 32  1  0
 15 16  1  0
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 21 22  2  0
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 34  3  1  0
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  6  7  2  0
  2  1  1  0
 11 20  2  0
 35 36  1  0
 30 31  1  0
 37 38  1  0
 14 13  1  0
 22 23  1  0
  7  8  1  0
 25 26  1  0
 13 12  2  0
 25 28  1  0
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 23 24  1  0
 10 11  1  0
 26 27  1  0
  8  9  2  0
 28 29  1  0
 30 58  1  0
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 12 45  1  0
 18 47  1  0
 17 46  1  0
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 29 55  1  0
 29 56  1  0
 29 57  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       6.571  -1.631   5.211  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.884  -0.395   5.381  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.923  -0.137   4.401  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.931   1.084   3.846  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.891   1.490   2.903  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.973   2.731   2.283  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.939   3.103   1.453  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.853   2.337   1.223  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.752   1.129   1.823  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.620   0.331   1.620  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.500   0.749   0.747  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.263   1.096  -0.581  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.214   1.460  -1.466  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.499   1.508  -1.024  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.835   1.218   0.307  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.154   1.328   0.786  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.439   1.010   2.110  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.397   0.599   2.910  0.00  0.00           C+0
HETATM   19  N   UNK     0      -2.120   0.503   2.483  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.822   0.814   1.201  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.216   1.836  -0.079  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.992   2.078  -1.379  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.028   2.674  -2.101  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.304   2.047  -3.349  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.616   1.852  -2.045  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.303   2.997  -2.864  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.001   4.186  -2.149  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.815   0.673  -2.868  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.943   0.579  -3.985  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.577  -0.896   2.279  0.00  0.00           C+0
HETATM   31  N   UNK     0       1.554  -1.382   3.070  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.659  -0.610   3.253  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.780   0.659   2.667  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.827  -1.184   4.099  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.503  -2.169   3.275  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.938  -3.471   3.330  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.391  -1.772   5.342  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.637  -0.913   6.185  0.00  0.00           C+0
HETATM   39  H   UNK     0       7.433  -1.627   5.885  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.938  -2.477   5.493  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.947  -1.742   4.189  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.700   1.800   4.117  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.812   3.400   2.442  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.947   4.061   0.940  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.745   1.080  -0.993  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.442   1.085   2.516  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.558   0.336   3.952  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.189   2.044   0.354  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.418   0.963  -3.235  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.255   2.444  -3.717  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.539   2.288  -4.091  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.813   4.474  -1.476  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.869   4.990  -2.878  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.065   4.090  -1.591  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.148  -0.370  -4.488  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.139   1.381  -4.703  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.892   0.580  -3.692  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.282  -1.557   2.175  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.889  -3.481   3.029  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.492  -4.103   2.630  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.053  -3.906   4.327  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.669  -0.667   5.741  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.447  -1.447   7.120  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.185   0.002   6.427  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1                                                       
CONECT    3   34    2    4                                                  
CONECT    4    3    5   42                                                  
CONECT    5   33    6    4                                                  
CONECT    6    5    7   43                                                  
CONECT    7    6    8   44                                                  
CONECT    8    7    9                                                       
CONECT    9   33   10    8                                                  
CONECT   10   30    9   11                                                  
CONECT   11   20   12   10                                                  
CONECT   12   13   11   45                                                  
CONECT   13   14   12                                                       
CONECT   14   25   15   13                                                  
CONECT   15   20   16   14                                                  
CONECT   16   17   15   21                                                  
CONECT   17   18   16   46                                                  
CONECT   18   19   17   47                                                  
CONECT   19   20   18                                                       
CONECT   20   15   19   11                                                  
CONECT   21   16   22   48                                                  
CONECT   22   21   25   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   49   50   51                                             
CONECT   25   22   14   26   28                                             
CONECT   26   25   27                                                       
CONECT   27   26   52   53   54                                             
CONECT   28   25   29                                                       
CONECT   29   28   55   56   57                                             
CONECT   30   10   31   58                                                  
CONECT   31   32   30                                                       
CONECT   32   31   33   34                                                  
CONECT   33    5    9   32                                                  
CONECT   34   32    3   35   37                                             
CONECT   35   34   36                                                       
CONECT   36   35   59   60   61                                             
CONECT   37   34   38                                                       
CONECT   38   37   62   63   64                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    4                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45   12                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   21                                                            
CONECT   49   24                                                            
CONECT   50   24                                                            
CONECT   51   24                                                            
CONECT   52   27                                                            
CONECT   53   27                                                            
CONECT   54   27                                                            
CONECT   55   29                                                            
CONECT   56   29                                                            
CONECT   57   29                                                            
CONECT   58   30                                                            
CONECT   59   36                                                            
CONECT   60   36                                                            
CONECT   61   36                                                            
CONECT   62   38                                                            
CONECT   63   38                                                            
CONECT   64   38                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  138    0
END

RDKit          3D

64 69  0  0  0  0  0  0  0  0999 V2000
    6.5709   -1.6311    5.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840   -0.3948    5.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -0.1369    4.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309    1.0840    3.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910    1.4895    2.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728    2.7313    2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393    3.1035    1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529    2.3372    1.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522    1.1290    1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    0.3309    1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    0.7487    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    1.0958   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    1.4599   -1.4656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    1.5084   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    1.2180    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536    1.3282    0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4390    1.0104    2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969    0.5993    2.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205    0.5029    2.4834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223    0.8144    1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161    1.8360   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924    2.0777   -1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0281    2.6741   -2.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3044    2.0466   -3.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160    1.8519   -2.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3033    2.9973   -2.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    4.1862   -2.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153    0.6730   -2.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431    0.5791   -3.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766   -0.8956    2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543   -1.3819    3.0704 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593   -0.6096    3.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    0.6592    2.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269   -1.1839    4.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5029   -2.1693    3.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380   -3.4711    3.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913   -1.7718    5.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -0.9127    6.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4330   -1.6265    5.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9382   -2.4768    5.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472   -1.7418    4.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004    1.8002    4.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116    3.4000    2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    4.0609    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    1.0802   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4416    1.0854    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580    0.3359    3.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1892    2.0444    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4179    0.9634   -3.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2552    2.4444   -3.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388    2.2881   -4.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127    4.4740   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692    4.9903   -2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650    4.0900   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -0.3704   -4.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385    1.3812   -4.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    0.5795   -3.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -1.5567    2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -3.4814    3.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917   -4.1034    2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525   -3.9055    4.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690   -0.6667    5.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   -1.4466    7.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848    0.0024    6.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 20  1  0
 31 32  2  0
 20 19  1  0
 19 18  2  0
  5 33  2  0
 18 17  1  0
 17 16  2  0
  9 33  1  0
 33 32  1  0
 15 16  1  0
 10 30  2  0
 16 21  1  0
 32 34  1  0
 21 22  2  0
  5  6  1  0
 22 25  1  0
 34  3  1  0
 25 14  1  0
 14 15  2  0
  9 10  1  0
  3  2  1  0
  3  4  2  0
 34 35  1  0
  4  5  1  0
 34 37  1  0
  6  7  2  0
  2  1  1  0
 11 20  2  0
 35 36  1  0
 30 31  1  0
 37 38  1  0
 14 13  1  0
 22 23  1  0
  7  8  1  0
 25 26  1  0
 13 12  2  0
 25 28  1  0
 12 11  1  0
 23 24  1  0
 10 11  1  0
 26 27  1  0
  8  9  2  0
 28 29  1  0
 30 58  1  0
  6 43  1  0
  7 44  1  0
  4 42  1  0
 12 45  1  0
 18 47  1  0
 17 46  1  0
 21 48  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 36 59  1  0
 36 60  1  0
 36 61  1  0
 38 62  1  0
 38 63  1  0
 38 64  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₂₆N₄O₆

Average Mass

514.5380 Da

Monoisotopic Mass

514.18523 Da

IUPAC Name

11,12,12-trimethoxy-4-{11,12,12-trimethoxy-2,6-diazatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,8,10-hexaen-4-yl}-2,6-diazatricyclo[7.3.1.0^{5,13}]trideca-1,3,5,7,9(13),10-hexaene

Traditional Name

11,12,12-trimethoxy-4-{11,12,12-trimethoxy-2,6-diazatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,8,10-hexaen-4-yl}-2,6-diazatricyclo[7.3.1.0^{5,13}]trideca-1,3,5,7,9(13),10-hexaene

CAS Registry Number

Not Available

SMILES

[H]C1=NC2=C(C([H])=NC3=C2C(=C1[H])C([H])=C(OC([H])([H])[H])C3(OC([H])([H])[H])OC([H])([H])[H])C1=C([H])N=C2C3=C(C([H])=C([H])N=C13)C([H])=C(OC([H])([H])[H])C2(OC([H])([H])[H])OC([H])([H])[H]

InChI Identifier

InChI=1S/C28H26N4O6/c1-33-19-11-15-7-9-29-23-17(13-31-25(21(15)23)27(19,35-3)36-4)18-14-32-26-22-16(8-10-30-24(18)22)12-20(34-2)28(26,37-5)38-6/h7-14H,1-6H3

InChI Key

HZXAPLBNYQWRAR-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Aaptos suberitoides

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Bipyridines and oligopyridines

Direct Parent

Bipyridines and oligopyridines

Alternative Parents

Substituents

Bipyridine
Diazanaphthalene
Naphthyridine
Ketal
Heteroaromatic compound
Azacycle
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.84	ALOGPS
logP	2.66	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	1.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	106.94 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	139.92 m³·mol⁻¹	ChemAxon
Polarizability	54.32 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29214564

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57522191

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu, C., et al. (2012). Liu, C., et al, Org. Lett. 14, 1994 (2012). Org. Lett..

Showing NP-Card for suberitine C (NP0041456)

MOL for NP0041456 (suberitine C)

3D MOL for NP0041456 (suberitine C)

3D SDF for NP0041456 (suberitine C)

3D-SDF for NP0041456 (suberitine C)

PDB for NP0041456 (suberitine C)

3D PDB for NP0041456 (suberitine C)

SMILES for NP0041456 (suberitine C)

INCHI for NP0041456 (suberitine C)

Structure for NP0041456 (suberitine C)

3D Structure for NP0041456 (suberitine C)