NP-MRD: Showing NP-Card for (1r,2r)-1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-2-hydroxy-3-methylbutyl acetate (NP0313185)

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Record Information

Version

2.0

Created at

2022-09-11 10:33:42 UTC

Updated at

2022-09-11 10:33:43 UTC

NP-MRD ID

NP0313185

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r)-1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-2-hydroxy-3-methylbutyl acetate

Description

(1R,2R)-1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-2-hydroxy-3-methylbutyl acetate belongs to the class of organic compounds known as furanoquinolines. Furanoquinolines are compounds containing a furan ring fused to a quinoline. Based on a literature review very few articles have been published on (1R,2R)-1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-2-hydroxy-3-methylbutyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112212332D          

 28 30  0  0  1  0            999 V2000
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    5.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    6.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    6.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295    2.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 14 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  3 28  1  0  0  0  0
 10 28  1  0  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    5.2838    0.7624   -1.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353   -0.4512   -1.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729   -0.6310   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471   -0.9218    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018   -1.0950    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6334   -1.3737    2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4764   -1.3688    3.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -1.1061    2.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651   -0.9929    2.3063 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485   -0.7122    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748   -0.5997    1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -0.7954    2.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020    0.3840    3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395   -0.3088    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932   -0.2121    0.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383    0.0599   -0.2533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7790    1.3311    0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540    2.4365   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072    3.7576   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481    2.3494   -1.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -0.9448   -0.1949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9571   -2.2208   -0.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5460   -0.4977   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619   -0.3003   -2.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6919   -1.4917   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -0.1345   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953   -0.2400   -1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -0.5263    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.7983   -3.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    1.6542   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.9069   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -1.0209    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5825   -1.5641    2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001    0.2055    4.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    0.7269    3.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    1.2301    2.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    0.1939   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509    4.4609   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048    3.5742    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    4.1387    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341   -0.9923    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   -2.7661   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9329    0.4657   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487    0.5618   -2.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397   -1.2131   -3.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962   -0.2508   -2.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6747   -1.0234   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5947   -2.3425   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6670   -1.8976    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158    0.0927   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317   -0.0952   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 14 26  2  0
 26 27  1  0
 27 28  2  0
 28  3  1  0
  8  4  1  0
 28 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  6
 19 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  1
 22 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
M  END


  Mrv1652309112212332D          

 28 30  0  0  1  0            999 V2000
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    5.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    6.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    6.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295    2.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 14 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  3 28  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0313185

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C=COC2=NC2=C(OC)C(O[C@H](OC(C)=O)[C@H](O)C(C)C)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO7/c1-10(2)16(23)20(27-11(3)22)28-14-7-6-12-15(18(14)25-5)21-19-13(8-9-26-19)17(12)24-4/h6-10,16,20,23H,1-5H3/t16-,20+/m1/s1

> <INCHI_KEY>
GVNWBELMQDFVHC-UZLBHIALSA-N

> <FORMULA>
C20H23NO7

> <MOLECULAR_WEIGHT>
389.404

> <EXACT_MASS>
389.147452085

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.954497086885134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R)-1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-2-hydroxy-3-methylbutyl acetate

> <JCHEM_LOGP>
2.875341832666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.16587542928389

> <JCHEM_PKA_STRONGEST_BASIC>
1.6419956349136937

> <JCHEM_POLAR_SURFACE_AREA>
100.25000000000001

> <JCHEM_REFRACTIVITY>
98.0507

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R)-1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-2-hydroxy-3-methylbutyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.478  11.040   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.852  12.447   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.320  12.286   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334  10.010   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.428   5.096   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.000   7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   14   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    3   10                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R)-1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-2-hydroxy-3-methylbutyl acetic acid	Generator

Chemical Formula

C₂₀H₂₃NO₇

Average Mass

389.4040 Da

Monoisotopic Mass

389.14745 Da

IUPAC Name

(1R,2R)-1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-2-hydroxy-3-methylbutyl acetate

Traditional Name

(1R,2R)-1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-2-hydroxy-3-methylbutyl acetate

CAS Registry Number

Not Available

SMILES

COC1=C2C=COC2=NC2=C(OC)C(O[C@H](OC(C)=O)[C@H](O)C(C)C)=CC=C12

InChI Identifier

InChI=1S/C20H23NO7/c1-10(2)16(23)20(27-11(3)22)28-14-7-6-12-15(18(14)25-5)21-19-13(8-9-26-19)17(12)24-4/h6-10,16,20,23H,1-5H3/t16-,20+/m1/s1

InChI Key

GVNWBELMQDFVHC-UZLBHIALSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoquinolines. Furanoquinolines are compounds containing a furan ring fused to a quinoline.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Furanoquinolines

Direct Parent

Furanoquinolines

Alternative Parents

Substituents

Furanoquinoline
Furopyridine
Anisole
Alkyl aryl ether
Pyridine
Benzenoid
Furan
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
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	2.88	ChemAxon
pKa (Strongest Acidic)	13.17	ChemAxon
pKa (Strongest Basic)	1.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	100.25 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	98.05 m³·mol⁻¹	ChemAxon
Polarizability	39.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

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

162900043

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r)-1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-2-hydroxy-3-methylbutyl acetate (NP0313185)

MOL for NP0313185 ((1r,2r)-1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-2-hydroxy-3-methylbutyl acetate)

3D MOL for NP0313185 ((1r,2r)-1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-2-hydroxy-3-methylbutyl acetate)

3D SDF for NP0313185 ((1r,2r)-1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-2-hydroxy-3-methylbutyl acetate)

3D-SDF for NP0313185 ((1r,2r)-1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-2-hydroxy-3-methylbutyl acetate)

PDB for NP0313185 ((1r,2r)-1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-2-hydroxy-3-methylbutyl acetate)

3D PDB for NP0313185 ((1r,2r)-1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-2-hydroxy-3-methylbutyl acetate)

SMILES for NP0313185 ((1r,2r)-1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-2-hydroxy-3-methylbutyl acetate)

INCHI for NP0313185 ((1r,2r)-1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-2-hydroxy-3-methylbutyl acetate)

Structure for NP0313185 ((1r,2r)-1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-2-hydroxy-3-methylbutyl acetate)

3D Structure for NP0313185 ((1r,2r)-1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-2-hydroxy-3-methylbutyl acetate)