NP-MRD: Showing NP-Card for methyl (1r,10s,12r,13e,17s,18r,19r)-17-ethoxy-13-ethylidene-16-oxa-8,15-diazahexacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁸]nonadeca-2,4,6,8-tetraene-19-carboxylate (NP0271360)

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Record Information

Version

2.0

Created at

2022-09-08 17:37:25 UTC

Updated at

2022-09-08 17:37:25 UTC

NP-MRD ID

NP0271360

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,10s,12r,13e,17s,18r,19r)-17-ethoxy-13-ethylidene-16-oxa-8,15-diazahexacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁸]nonadeca-2,4,6,8-tetraene-19-carboxylate

Description

Nareline ethyl ether belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. methyl (1r,10s,12r,13e,17s,18r,19r)-17-ethoxy-13-ethylidene-16-oxa-8,15-diazahexacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁸]nonadeca-2,4,6,8-tetraene-19-carboxylate is found in Alstonia scholaris. Based on a literature review very few articles have been published on Nareline ethyl ether.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082219372D          

 28 33  0  0  1  0            999 V2000
   -0.8624   -1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023   -1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773   -0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -0.6362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0029    0.1687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4660    0.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    1.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    2.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197   -1.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -2.1119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9547   -2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365   -1.9582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8597   -1.7856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1450   -2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -2.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -3.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -3.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -1.3596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3894   -2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -2.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055   -0.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931   -0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  1  0  0  0
 12 21  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 20 28  1  0  0  0  0
M  END

     RDKit          2D

 52 57  0  0  0  0  0  0  0  0999 V2000
   -4.6883   -2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -0.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -1.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686   -0.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479   -0.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666   -0.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -4.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589   -4.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -6.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467   -7.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739   -1.8160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491   -3.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127   -4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748   -5.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732   -6.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476   -3.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920   -1.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846   -3.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8030   -3.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855    0.1771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -0.3115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615   -1.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    0.8603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808   -1.9668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538    0.8864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    1.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074   -1.5032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6704    0.3869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084    1.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    0.7905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -0.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -4.2246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128   -5.0089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232   -8.1988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -6.0934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -8.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6143   -3.7263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384   -6.6883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -7.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790   -6.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6 10  1  0
 10 11  1  0
 11  4  1  0
  4  5  1  0
  5 20  1  0
 20 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 14  3  1  0
  3  2  2  0
  2  1  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  5  6  1  0
 21 20  1  0
 28 23  1  0
 12 11  1  0
  3  4  1  0
 20 28  1  6
  9 38  1  0
  9 39  1  0
  9 40  1  0
  8 36  1  0
  8 37  1  0
  6 35  1  1
  4 33  1  0
  5 34  1  1
 15 45  1  1
 14 44  1  1
 13 42  1  0
 13 43  1  0
 12 41  1  1
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
  2 32  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
M  END


  Mrv1652309082219372D          

 28 33  0  0  1  0            999 V2000
   -0.8624   -1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023   -1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773   -0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -0.6362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0029    0.1687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4660    0.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    1.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    2.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197   -1.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -2.1119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9547   -2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365   -1.9582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8597   -1.7856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1450   -2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -2.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -3.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -3.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -1.3596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3894   -2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -2.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055   -0.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931   -0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  1  0  0  0
 12 21  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0271360

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCO[C@H]1ON2C3[C@H]1[C@]14[C@@H]([C@@H](C[C@H]2C1=NC1=CC=CC=C41)\C3=C/C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O4/c1-4-11-12-10-15-19-22(16(12)20(25)26-3,13-8-6-7-9-14(13)23-19)17-18(11)24(15)28-21(17)27-5-2/h4,6-9,12,15-18,21H,5,10H2,1-3H3/b11-4+/t12-,15-,16-,17+,18?,21-,22-/m0/s1

> <INCHI_KEY>
UQNGTWIWTORQLU-NGYLNZSDSA-N

> <FORMULA>
C22H24N2O4

> <MOLECULAR_WEIGHT>
380.444

> <EXACT_MASS>
380.173607261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
19.816513641050207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,10S,12R,13E,17S,18R,19R)-17-ethoxy-13-ethylidene-16-oxa-8,15-diazahexacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{14,18}]nonadeca-2,4,6,8-tetraene-19-carboxylate

> <JCHEM_LOGP>
2.8398421333333324

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.985965153280448

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
104.25000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,10S,12R,13E,17S,18R,19R)-17-ethoxy-13-ethylidene-16-oxa-8,15-diazahexacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{14,18}]nonadeca-2,4,6,8-tetraene-19-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.610  -2.965   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.564  -1.834   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.938  -2.174   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.011  -1.220   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.917  -1.188   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.739   0.315   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.603   1.589   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.932   2.975   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.796   4.250   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.233  -0.087   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       2.650  -1.983   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.884  -3.942   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.782  -4.912   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.562  -3.655   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.471  -3.333   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.004  -4.778   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.367  -5.496   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.019  -5.962   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.551  -7.407   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.801  -2.538   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.460  -4.020   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       5.717  -5.029   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       6.990  -4.161   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.506  -4.428   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.497  -3.249   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.970  -1.802   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.454  -1.534   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.463  -2.713   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   20                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    6   11                                                       
CONECT   11   10    4   12                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13    3   15                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15    5   21   28                                             
CONECT   21   20   12   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   20                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄N₂O₄

Average Mass

380.4440 Da

Monoisotopic Mass

380.17361 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCO[C@H]1ON2C3[C@H]1[C@]14[C@@H]([C@@H](C[C@H]2C1=NC1=CC=CC=C41)\C3=C/C)C(=O)OC

InChI Identifier

InChI=1S/C22H24N2O4/c1-4-11-12-10-15-19-22(16(12)20(25)26-3,13-8-6-7-9-14(13)23-19)17-18(11)24(15)28-21(17)27-5-2/h4,6-9,12,15-18,21H,5,10H2,1-3H3/b11-4+/t12-,15-,16-,17+,18?,21-,22-/m0/s1

InChI Key

UQNGTWIWTORQLU-NGYLNZSDSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Alstonia Alstonia scholaris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Ortho-oxazepine
Piperidine
Benzenoid
Isoxazolidine
Methyl ester
Carboxylic acid ester
Ketimine
N-organohydroxylamine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Oxacycle
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Imine
Organic oxygen compound
Carbonyl group
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

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101712321

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1r,10s,12r,13e,17s,18r,19r)-17-ethoxy-13-ethylidene-16-oxa-8,15-diazahexacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁸]nonadeca-2,4,6,8-tetraene-19-carboxylate (NP0271360)

MOL for NP0271360 (methyl (1r,10s,12r,13e,17s,18r,19r)-17-ethoxy-13-ethylidene-16-oxa-8,15-diazahexacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁸]nonadeca-2,4,6,8-tetraene-19-carboxylate)

3D MOL for NP0271360 (methyl (1r,10s,12r,13e,17s,18r,19r)-17-ethoxy-13-ethylidene-16-oxa-8,15-diazahexacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁸]nonadeca-2,4,6,8-tetraene-19-carboxylate)

3D SDF for NP0271360 (methyl (1r,10s,12r,13e,17s,18r,19r)-17-ethoxy-13-ethylidene-16-oxa-8,15-diazahexacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁸]nonadeca-2,4,6,8-tetraene-19-carboxylate)

3D-SDF for NP0271360 (methyl (1r,10s,12r,13e,17s,18r,19r)-17-ethoxy-13-ethylidene-16-oxa-8,15-diazahexacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁸]nonadeca-2,4,6,8-tetraene-19-carboxylate)

PDB for NP0271360 (methyl (1r,10s,12r,13e,17s,18r,19r)-17-ethoxy-13-ethylidene-16-oxa-8,15-diazahexacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁸]nonadeca-2,4,6,8-tetraene-19-carboxylate)

3D PDB for NP0271360 (methyl (1r,10s,12r,13e,17s,18r,19r)-17-ethoxy-13-ethylidene-16-oxa-8,15-diazahexacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁸]nonadeca-2,4,6,8-tetraene-19-carboxylate)

SMILES for NP0271360 (methyl (1r,10s,12r,13e,17s,18r,19r)-17-ethoxy-13-ethylidene-16-oxa-8,15-diazahexacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁸]nonadeca-2,4,6,8-tetraene-19-carboxylate)

INCHI for NP0271360 (methyl (1r,10s,12r,13e,17s,18r,19r)-17-ethoxy-13-ethylidene-16-oxa-8,15-diazahexacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁸]nonadeca-2,4,6,8-tetraene-19-carboxylate)

Structure for NP0271360 (methyl (1r,10s,12r,13e,17s,18r,19r)-17-ethoxy-13-ethylidene-16-oxa-8,15-diazahexacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁸]nonadeca-2,4,6,8-tetraene-19-carboxylate)

3D Structure for NP0271360 (methyl (1r,10s,12r,13e,17s,18r,19r)-17-ethoxy-13-ethylidene-16-oxa-8,15-diazahexacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁸]nonadeca-2,4,6,8-tetraene-19-carboxylate)