NP-MRD: Showing NP-Card for 11-bromo-5-methyl-2,9-bis(3-methylbut-2-en-1-yl)-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodeca-1(8),9,11-trien-12-amine (NP0286869)

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Record Information

Version

2.0

Created at

2022-09-09 15:39:52 UTC

Updated at

2022-09-09 15:39:53 UTC

NP-MRD ID

NP0286869

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-bromo-5-methyl-2,9-bis(3-methylbut-2-en-1-yl)-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodeca-1(8),9,11-trien-12-amine

Description

11-Bromo-5-methyl-2,9-bis(3-methylbut-2-en-1-yl)-7-oxa-5-azatricyclo[6.4.0.0²,⁶]Dodeca-1(8),9,11-trien-12-amine belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. 11-bromo-5-methyl-2,9-bis(3-methylbut-2-en-1-yl)-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodeca-1(8),9,11-trien-12-amine is found in Flustra foliacea. 11-Bromo-5-methyl-2,9-bis(3-methylbut-2-en-1-yl)-7-oxa-5-azatricyclo[6.4.0.0²,⁶]Dodeca-1(8),9,11-trien-12-amine is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251523452D          

 25 27  0  0  0  0            999 V2000
    3.9359   -0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379   -0.1470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    1.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623    2.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928    1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -0.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -0.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356   -1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -1.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602   -2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -3.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432   -2.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    1.6167    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933    1.9915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  5 25  1  0  0  0  0
 13 25  1  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    4.5327   -0.5459   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607    0.3622   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843    1.7030   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418    0.0161    0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159   -1.3269    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -1.1258    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -1.3862    2.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -1.2279    3.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -1.5646    4.8417 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -0.8031    2.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746   -0.6537    2.6476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -0.5273    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041   -0.7078    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504   -0.3807   -0.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472    0.6376   -1.1387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5339    0.6775   -2.4321 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    1.1862   -3.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191   -0.6456   -2.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544   -1.2728   -1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -0.1053   -0.3199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2143    0.7887   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975    0.1686    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160    0.5888    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777   -0.1781    1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616    1.7787    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127   -0.1394   -2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.5256   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291   -0.7670   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531    2.4474   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6685    1.8422   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034    1.8354    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    0.7114    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827   -1.8535   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -1.9616    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -1.7193    3.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -1.3432    2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572    0.1042    3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075    1.5807   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    2.3104   -3.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913    0.8881   -4.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177    0.9281   -3.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681   -0.6580   -3.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -1.2036   -3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367   -1.9881   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -1.7748   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907    1.1776   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951    1.7219    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791   -0.7326   -0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4896   -0.8585    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8579   -0.7262    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4110    0.5195    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043    1.9297    2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6597    1.6703    2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055    2.6995    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20 15  1  0
 15 14  1  0
 14 13  1  0
 13  6  2  0
  6  5  1  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 15 16  1  0
 12 13  1  0
 12 20  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 15 38  1  1
  5 33  1  0
  5 34  1  0
  4 32  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  7 35  1  0
 11 36  1  0
 11 37  1  0
M  END


  Mrv1533004251523452D          

 25 27  0  0  0  0            999 V2000
    3.9359   -0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379   -0.1470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    1.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623    2.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928    1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -0.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -0.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356   -1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -1.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602   -2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -3.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432   -2.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    1.6167    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933    1.9915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  5 25  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CCC2(CC=C(C)C)C1OC1=C(CC=C(C)C)C=C(Br)C(N)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C21H29BrN2O/c1-13(2)6-7-15-12-16(22)18(23)17-19(15)25-20-21(17,9-8-14(3)4)10-11-24(20)5/h6,8,12,20H,7,9-11,23H2,1-5H3

> <INCHI_KEY>
SQMRGQPMSRIJKQ-UHFFFAOYSA-N

> <FORMULA>
C21H29BrN2O

> <MOLECULAR_WEIGHT>
405.38

> <EXACT_MASS>
404.146327

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.67400662577751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-bromo-5-methyl-2,9-bis(3-methylbut-2-en-1-yl)-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-12-amine

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
5.352965723333334

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.4131092624918695

> <JCHEM_POLAR_SURFACE_AREA>
38.49

> <JCHEM_REFRACTIVITY>
111.49319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-bromo-5-methyl-2,9-bis(3-methylbut-2-en-1-yl)-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-12-amine

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       7.347  -1.502   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.417  -0.274   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.864   1.199   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.601   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.373   1.150   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.868   2.605   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.876   3.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.389   3.479   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.396   4.644   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.893   2.024   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.878  -0.305   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.650  -1.234   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.387  -0.354   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.887  -0.704   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.440  -2.177   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.493  -3.301   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.046  -4.775   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.099  -5.899   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.454  -5.125   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.166   0.420   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.281   1.894   0.000  0.00  0.00           C+0
HETATM   22 Br   UNK     0      -0.772   3.018   0.000  0.00  0.00          Br+0
HETATM   23  C   UNK     0       1.781   2.244   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.228   3.717   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.833   1.120   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11   25                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   25                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    5   13                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₉BrN₂O

Average Mass

405.3800 Da

Monoisotopic Mass

404.14633 Da

IUPAC Name

11-bromo-5-methyl-2,9-bis(3-methylbut-2-en-1-yl)-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-12-amine

Traditional Name

11-bromo-5-methyl-2,9-bis(3-methylbut-2-en-1-yl)-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-12-amine

CAS Registry Number

Not Available

SMILES

CN1CCC2(CC=C(C)C)C1OC1=C(CC=C(C)C)C=C(Br)C(N)=C21

InChI Identifier

InChI=1S/C21H29BrN2O/c1-13(2)6-7-15-12-16(22)18(23)17-19(15)25-20-21(17,9-8-14(3)4)10-11-24(20)5/h6,8,12,20H,7,9-11,23H2,1-5H3

InChI Key

SQMRGQPMSRIJKQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, 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
Flustra foliacea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Coumarans

Sub Class

Not Available

Direct Parent

Coumarans

Alternative Parents

Substituents

Coumaran
2-bromoaniline
Aryl bromide
Aryl halide
N-alkylpyrrolidine
Benzenoid
Pyrrolidine
Tertiary amine
Oxacycle
Azacycle
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
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	4.74	ALOGPS
logP	5.35	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	5.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.49 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	111.49 m³·mol⁻¹	ChemAxon
Polarizability	41.67 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

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

44557777

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-bromo-5-methyl-2,9-bis(3-methylbut-2-en-1-yl)-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodeca-1(8),9,11-trien-12-amine (NP0286869)

MOL for NP0286869 (11-bromo-5-methyl-2,9-bis(3-methylbut-2-en-1-yl)-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodeca-1(8),9,11-trien-12-amine)

3D MOL for NP0286869 (11-bromo-5-methyl-2,9-bis(3-methylbut-2-en-1-yl)-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodeca-1(8),9,11-trien-12-amine)

3D SDF for NP0286869 (11-bromo-5-methyl-2,9-bis(3-methylbut-2-en-1-yl)-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodeca-1(8),9,11-trien-12-amine)

3D-SDF for NP0286869 (11-bromo-5-methyl-2,9-bis(3-methylbut-2-en-1-yl)-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodeca-1(8),9,11-trien-12-amine)

PDB for NP0286869 (11-bromo-5-methyl-2,9-bis(3-methylbut-2-en-1-yl)-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodeca-1(8),9,11-trien-12-amine)

3D PDB for NP0286869 (11-bromo-5-methyl-2,9-bis(3-methylbut-2-en-1-yl)-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodeca-1(8),9,11-trien-12-amine)

SMILES for NP0286869 (11-bromo-5-methyl-2,9-bis(3-methylbut-2-en-1-yl)-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodeca-1(8),9,11-trien-12-amine)

INCHI for NP0286869 (11-bromo-5-methyl-2,9-bis(3-methylbut-2-en-1-yl)-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodeca-1(8),9,11-trien-12-amine)

Structure for NP0286869 (11-bromo-5-methyl-2,9-bis(3-methylbut-2-en-1-yl)-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodeca-1(8),9,11-trien-12-amine)

3D Structure for NP0286869 (11-bromo-5-methyl-2,9-bis(3-methylbut-2-en-1-yl)-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodeca-1(8),9,11-trien-12-amine)