NP-MRD: Showing NP-Card for nor-rhazinicine (NP0043404)

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Record Information

Version

1.0

Created at

2021-06-21 00:49:19 UTC

Updated at

2021-06-30 00:19:04 UTC

NP-MRD ID

NP0043404

Secondary Accession Numbers

None

Natural Product Identification

Common Name

nor-rhazinicine

Provided By

JEOL Database JEOL Logo

Description

NOR-RHAZINICINE belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring. nor-rhazinicine is found in Leuconotis grif f ithii. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on NOR-RHAZINICINE (PMID: 23647487) (PMID: 33079503) (PMID: 26389513) (PMID: 26125941).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102493D          

 40 43  0  0  0  0            999 V2000
    0.0743    1.6339    2.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    1.0616    1.7051 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2732   -0.1364    1.1159 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4521   -1.3271    2.0907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8456   -1.9923    2.5426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1953   -3.2283    1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -4.2243    1.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023   -3.2843    1.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463   -2.2154    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915   -2.3336    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4892   -1.2978    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568   -0.1530    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -0.0573   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188   -1.0904    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446   -1.0426   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -1.3856   -2.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -1.1458   -2.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -0.6519   -1.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -0.6114   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -0.1889   -0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906   -0.1779   -1.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    0.3263    0.6234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0012    0.9192    3.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    2.5302    3.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237    1.9175    2.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    0.7899    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531    1.8680    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -0.9752    2.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093   -2.0813    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -2.3686    3.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -1.2929    2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209   -4.2243    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428   -3.2147    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5264   -1.3848    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7569    0.6513   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254    0.8123   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -1.7663   -2.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -1.2674   -3.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094   -0.0705    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    1.4183    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
 19  3  1  0  0  0  0
 14  9  2  0  0  0  0
 10 11  2  0  0  0  0
  9  8  1  0  0  0  0
 11 12  1  0  0  0  0
  3 22  1  0  0  0  0
 22 20  1  0  0  0  0
 20 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  2  0  0  0  0
  8  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  2  0  0  0  0
 16 15  1  0  0  0  0
  6  7  2  0  0  0  0
  9 10  1  0  0  0  0
 20 21  2  0  0  0  0
  6  5  1  0  0  0  0
  3  2  1  1  0  0  0
  5  4  1  0  0  0  0
  2  1  1  0  0  0  0
  8 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 17 38  1  0  0  0  0
 16 37  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END

     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0743    1.6339    2.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    1.0616    1.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -0.1364    1.1159 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4521   -1.3271    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -1.9923    2.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953   -3.2283    1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -4.2243    1.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023   -3.2843    1.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463   -2.2154    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915   -2.3336    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4892   -1.2978    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568   -0.1530    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -0.0573   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188   -1.0904    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446   -1.0426   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -1.3856   -2.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -1.1458   -2.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -0.6519   -1.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -0.6114   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -0.1889   -0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906   -0.1779   -1.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    0.3263    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    0.9192    3.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    2.5302    3.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237    1.9175    2.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    0.7899    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531    1.8680    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -0.9752    2.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093   -2.0813    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -2.3686    3.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -1.2929    2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209   -4.2243    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428   -3.2147    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5264   -1.3848    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7569    0.6513   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254    0.8123   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -1.7663   -2.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -1.2674   -3.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094   -0.0705    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    1.4183    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
 19  3  1  0
 14  9  2  0
 10 11  2  0
  9  8  1  0
 11 12  1  0
  3 22  1  0
 22 20  1  0
 20 18  1  0
 18 19  1  0
 15 19  2  0
  8  6  1  0
 12 13  2  0
 13 14  1  0
 15 14  1  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
  6  7  2  0
  9 10  1  0
 20 21  2  0
  6  5  1  0
  3  2  1  1
  5  4  1  0
  2  1  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
  5 30  1  0
  5 31  1  0
  4 28  1  0
  4 29  1  0
 22 39  1  0
 22 40  1  0
 17 38  1  0
 16 37  1  0
  2 26  1  0
  2 27  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
M  END


  Mrv1652306212102493D          

 40 43  0  0  0  0            999 V2000
    0.0743    1.6339    2.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    1.0616    1.7051 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2732   -0.1364    1.1159 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4521   -1.3271    2.0907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8456   -1.9923    2.5426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1953   -3.2283    1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -4.2243    1.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023   -3.2843    1.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463   -2.2154    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915   -2.3336    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4892   -1.2978    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568   -0.1530    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -0.0573   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188   -1.0904    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446   -1.0426   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -1.3856   -2.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -1.1458   -2.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -0.6519   -1.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -0.6114   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -0.1889   -0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906   -0.1779   -1.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    0.3263    0.6234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0012    0.9192    3.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    2.5302    3.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237    1.9175    2.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    0.7899    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531    1.8680    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -0.9752    2.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093   -2.0813    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -2.3686    3.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -1.2929    2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209   -4.2243    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428   -3.2147    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5264   -1.3848    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7569    0.6513   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254    0.8123   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -1.7663   -2.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -1.2674   -3.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094   -0.0705    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    1.4183    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
 19  3  1  0  0  0  0
 14  9  2  0  0  0  0
 10 11  2  0  0  0  0
  9  8  1  0  0  0  0
 11 12  1  0  0  0  0
  3 22  1  0  0  0  0
 22 20  1  0  0  0  0
 20 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  2  0  0  0  0
  8  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  2  0  0  0  0
 16 15  1  0  0  0  0
  6  7  2  0  0  0  0
  9 10  1  0  0  0  0
 20 21  2  0  0  0  0
  6  5  1  0  0  0  0
  3  2  1  1  0  0  0
  5  4  1  0  0  0  0
  2  1  1  0  0  0  0
  8 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 17 38  1  0  0  0  0
 16 37  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043404

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C(C([H])=C([H])C([H])=C2[H])C2=C3N(C([H])=C2[H])C(=O)C([H])([H])[C@]3(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O2/c1-2-18-9-7-15(21)19-14-6-4-3-5-12(14)13-8-10-20(17(13)18)16(22)11-18/h3-6,8,10H,2,7,9,11H2,1H3,(H,19,21)/t18-/m0/s1

> <INCHI_KEY>
COHWSGIPTWGSIO-SFHVURJKSA-N

> <FORMULA>
C18H18N2O2

> <MOLECULAR_WEIGHT>
294.354

> <EXACT_MASS>
294.136827828

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.548147273303673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12S)-12-ethyl-8,15-diazatetracyclo[10.5.1.0^{2,7}.0^{15,18}]octadeca-1(18),2(7),3,5,16-pentaene-9,14-dione

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
2.307414720333333

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.539886210906097

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.426247761867518

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6072440132904493

> <JCHEM_POLAR_SURFACE_AREA>
51.1

> <JCHEM_REFRACTIVITY>
85.07710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12S)-12-ethyl-8,15-diazatetracyclo[10.5.1.0^{2,7}.0^{15,18}]octadeca-1(18),2(7),3,5,16-pentaene-9,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0743    1.6339    2.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    1.0616    1.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -0.1364    1.1159 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4521   -1.3271    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -1.9923    2.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953   -3.2283    1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -4.2243    1.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023   -3.2843    1.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463   -2.2154    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915   -2.3336    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4892   -1.2978    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568   -0.1530    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -0.0573   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188   -1.0904    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446   -1.0426   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -1.3856   -2.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -1.1458   -2.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -0.6519   -1.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -0.6114   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -0.1889   -0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906   -0.1779   -1.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    0.3263    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    0.9192    3.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    2.5302    3.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237    1.9175    2.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    0.7899    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531    1.8680    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -0.9752    2.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093   -2.0813    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -2.3686    3.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -1.2929    2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209   -4.2243    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428   -3.2147    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5264   -1.3848    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7569    0.6513   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254    0.8123   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -1.7663   -2.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -1.2674   -3.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094   -0.0705    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    1.4183    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
 19  3  1  0
 14  9  2  0
 10 11  2  0
  9  8  1  0
 11 12  1  0
  3 22  1  0
 22 20  1  0
 20 18  1  0
 18 19  1  0
 15 19  2  0
  8  6  1  0
 12 13  2  0
 13 14  1  0
 15 14  1  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
  6  7  2  0
  9 10  1  0
 20 21  2  0
  6  5  1  0
  3  2  1  1
  5  4  1  0
  2  1  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
  5 30  1  0
  5 31  1  0
  4 28  1  0
  4 29  1  0
 22 39  1  0
 22 40  1  0
 17 38  1  0
 16 37  1  0
  2 26  1  0
  2 27  1  0
  1 23  1  0
  1 24  1  0
  1 25  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       0.074   1.634   2.992  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.508   1.062   1.705  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.273  -0.136   1.116  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.452  -1.327   2.091  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.846  -1.992   2.543  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.195  -3.228   1.727  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.469  -4.224   1.743  0.00  0.00           O+0
HETATM    8  N   UNK     0      -2.402  -3.284   1.087  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.246  -2.215   0.752  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.591  -2.334   1.120  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.489  -1.298   0.858  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.057  -0.153   0.193  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.733  -0.057  -0.239  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.819  -1.090   0.021  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.545  -1.043  -0.674  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.283  -1.386  -2.039  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.053  -1.146  -2.297  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.594  -0.652  -1.148  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.346  -0.611  -0.160  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.844  -0.189  -0.793  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.791  -0.178  -1.556  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.702   0.326   0.623  0.00  0.00           C+0
HETATM   23  H   UNK     0      -0.001   0.919   3.817  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.482   2.530   3.285  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.124   1.918   2.872  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.552   0.790   1.898  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.553   1.868   0.960  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.987  -0.975   2.982  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.109  -2.081   1.636  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.696  -2.369   3.564  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.679  -1.293   2.626  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.721  -4.224   0.887  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.943  -3.215   1.652  0.00  0.00           H+0
HETATM   34  H   UNK     0      -6.526  -1.385   1.172  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.757   0.651  -0.019  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.425   0.812  -0.817  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.002  -1.766  -2.755  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.651  -1.267  -3.191  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.509  -0.071   1.247  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.785   1.418   0.583  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    3    1   26   27                                             
CONECT    3    4   19   22    2                                             
CONECT    4    3    5   28   29                                             
CONECT    5    6    4   30   31                                             
CONECT    6    8    7    5                                                  
CONECT    7    6                                                            
CONECT    8    9    6   32                                                  
CONECT    9   14    8   10                                                  
CONECT   10   11    9   33                                                  
CONECT   11   10   12   34                                                  
CONECT   12   11   13   35                                                  
CONECT   13   12   14   36                                                  
CONECT   14    9   13   15                                                  
CONECT   15   19   14   16                                                  
CONECT   16   17   15   37                                                  
CONECT   17   18   16   38                                                  
CONECT   18   20   19   17                                                  
CONECT   19    3   18   15                                                  
CONECT   20   22   18   21                                                  
CONECT   21   20                                                            
CONECT   22    3   20   39   40                                             
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    2                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    8                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   22                                                            
CONECT   40   22                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

RDKit          3D

40 43  0  0  0  0  0  0  0  0999 V2000
    0.0743    1.6339    2.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    1.0616    1.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -0.1364    1.1159 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4521   -1.3271    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -1.9923    2.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953   -3.2283    1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -4.2243    1.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023   -3.2843    1.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463   -2.2154    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915   -2.3336    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4892   -1.2978    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568   -0.1530    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -0.0573   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188   -1.0904    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446   -1.0426   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -1.3856   -2.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -1.1458   -2.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -0.6519   -1.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -0.6114   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -0.1889   -0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906   -0.1779   -1.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    0.3263    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    0.9192    3.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    2.5302    3.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237    1.9175    2.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    0.7899    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531    1.8680    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -0.9752    2.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093   -2.0813    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -2.3686    3.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -1.2929    2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209   -4.2243    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428   -3.2147    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5264   -1.3848    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7569    0.6513   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254    0.8123   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -1.7663   -2.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -1.2674   -3.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094   -0.0705    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    1.4183    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
 19  3  1  0
 14  9  2  0
 10 11  2  0
  9  8  1  0
 11 12  1  0
  3 22  1  0
 22 20  1  0
 20 18  1  0
 18 19  1  0
 15 19  2  0
  8  6  1  0
 12 13  2  0
 13 14  1  0
 15 14  1  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
  6  7  2  0
  9 10  1  0
 20 21  2  0
  6  5  1  0
  3  2  1  1
  5  4  1  0
  2  1  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
  5 30  1  0
  5 31  1  0
  4 28  1  0
  4 29  1  0
 22 39  1  0
 22 40  1  0
 17 38  1  0
 16 37  1  0
  2 26  1  0
  2 27  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₈H₁₈N₂O₂

Average Mass

294.3540 Da

Monoisotopic Mass

294.13683 Da

IUPAC Name

(12S)-12-ethyl-8,15-diazatetracyclo[10.5.1.0^{2,7}.0^{15,18}]octadeca-1(18),2(7),3,5,16-pentaene-9,14-dione

Traditional Name

(12S)-12-ethyl-8,15-diazatetracyclo[10.5.1.0^{2,7}.0^{15,18}]octadeca-1(18),2(7),3,5,16-pentaene-9,14-dione

CAS Registry Number

Not Available

SMILES

[H]N1C2=C(C([H])=C([H])C([H])=C2[H])C2=C3N(C([H])=C2[H])C(=O)C([H])([H])[C@]3(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1=O

InChI Identifier

InChI=1S/C18H18N2O2/c1-2-18-9-7-15(21)19-14-6-4-3-5-12(14)13-8-10-20(17(13)18)16(22)11-18/h3-6,8,10H,2,7,9,11H2,1H3,(H,19,21)/t18-/m0/s1

InChI Key

COHWSGIPTWGSIO-SFHVURJKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Leuconotis grif f ithii	JEOL database	Gan, C. -Y., et al, J. Nat. Prod. 76, 957 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolizines

Sub Class

Not Available

Direct Parent

Pyrrolizines

Alternative Parents

Substituents

Pyrrolizine
Benzenoid
Pyrrole
Heteroaromatic compound
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Carboxylic acid derivative
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
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	3.33	ALOGPS
logP	2.31	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	13.43	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.1 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	85.08 m³·mol⁻¹	ChemAxon
Polarizability	31.55 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

30811301

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71714596

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gan CY, Low YY, Thomas NF, Kam TS: Rhazinilam-Leuconolam-Leuconoxine Alkaloids from Leuconotis griffithii. J Nat Prod. 2013 May 24;76(5):957-64. doi: 10.1021/np400214y. Epub 2013 May 6. [PubMed:23647487 ]
Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Lim JL, Sim KS, Yong KT, Loong BJ, Ting KN, Lim SH, Low YY, Kam TS: Biologically active vallesamine, strychnan, and rhazinilam alkaloids from Alstonia: Pneumatophorine, a nor-secovallesamine with unusual incorporation of a 3-ethylpyridine moiety. Phytochemistry. 2015 Sep;117:317-324. doi: 10.1016/j.phytochem.2015.06.024. Epub 2015 Jun 27. [PubMed:26125941 ]
Gan, C. -Y., et al. (2013). Gan, C. -Y., et al, J. Nat. Prod. 76, 957 (2013). J. Nat. Prod..

Showing NP-Card for nor-rhazinicine (NP0043404)

MOL for NP0043404 (nor-rhazinicine)

3D MOL for NP0043404 (nor-rhazinicine)

3D SDF for NP0043404 (nor-rhazinicine)

3D-SDF for NP0043404 (nor-rhazinicine)

PDB for NP0043404 (nor-rhazinicine)

3D PDB for NP0043404 (nor-rhazinicine)

SMILES for NP0043404 (nor-rhazinicine)

INCHI for NP0043404 (nor-rhazinicine)

Structure for NP0043404 (nor-rhazinicine)

3D Structure for NP0043404 (nor-rhazinicine)