NP-MRD: Showing NP-Card for (1r,9s,10r,11r,12s)-13-[(2z)-3-methoxy-4-methyl-5-oxofuran-2-ylidene]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-5-ium-5-olate (NP0257473)

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Record Information

Version

2.0

Created at

2022-09-07 22:36:33 UTC

Updated at

2022-09-07 22:36:33 UTC

NP-MRD ID

NP0257473

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,9s,10r,11r,12s)-13-[(2z)-3-methoxy-4-methyl-5-oxofuran-2-ylidene]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-5-ium-5-olate

Description

Stemocurtisine N-Oxide belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. (1r,9s,10r,11r,12s)-13-[(2z)-3-methoxy-4-methyl-5-oxofuran-2-ylidene]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-5-ium-5-olate is found in Stemona curtisii. Based on a literature review very few articles have been published on Stemocurtisine N-Oxide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082200362D          

 26 30  0  0  1  0            999 V2000
    1.3936   -3.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133   -2.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260   -2.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -3.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -3.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -2.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -2.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624   -1.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625   -1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -1.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -0.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    0.1309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6079   -0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -1.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   -1.2839    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6380   -2.0812    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2933   -1.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8006   -0.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326    0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777    0.2471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7825    0.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832   -0.4856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7116   -0.3467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4651   -1.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4741   -1.9590    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 12 22  1  0  0  0  0
 23 21  1  6  0  0  0
 16 23  1  0  0  0  0
 24 23  1  1  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  6  0  0  0
M  CHG  2  16   1  17  -1
M  END

     RDKit          3D

 51 55  0  0  0  0  0  0  0  0999 V2000
    4.0599   -1.4041   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535   -0.3182   -1.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816    0.7255   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621    1.4609   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7105    1.3832   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    2.4418    0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241    3.3235    1.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    2.2142    1.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    1.1511    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    0.6382    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    1.0816    1.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    0.9114    1.2834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1794    0.7599    2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -0.6163    2.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864   -1.4534    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -0.6704    0.0018 N   0  0  2  0  0  4  0  0  0  0  0  0
   -4.1119    0.3155    0.3955 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.7682   -1.0028   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542   -0.0871   -2.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184    1.1874   -1.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865    1.2064   -0.5431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0253    1.6466    0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -0.3019   -0.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8287   -0.4925    0.6769 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5510   -0.5028    0.1409 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1971   -1.8277    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941   -2.1860   -1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842   -1.8996   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067   -1.1054   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266    2.3865   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249    1.1417   -2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622    0.6995   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9877    1.5503    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176    0.9941    3.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7253   -0.3912    2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941   -1.2205    3.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251   -1.8890    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705   -2.3949    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -2.0481   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974   -1.0618   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430    0.1571   -2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707   -0.6478   -3.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    1.3380   -2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1930    2.0413   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250    1.6762    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897   -0.8079   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -1.2264    1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364   -0.3886   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370   -2.3928    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914   -2.4869   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -1.6078    1.1864 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  9  3  1  0
 25 10  1  0
 22 12  1  0
 24 12  1  0
 23 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  5 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  1
 23 46  1  6
 24 47  1  1
 25 48  1  6
 26 49  1  0
 26 50  1  0
 26 51  1  0
M  CHG  2  16   1  17  -1
M  END


  Mrv1652309082200362D          

 26 30  0  0  1  0            999 V2000
    1.3936   -3.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133   -2.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260   -2.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -3.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -3.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -2.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -2.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624   -1.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625   -1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -1.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -0.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    0.1309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6079   -0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -1.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   -1.2839    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6380   -2.0812    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2933   -1.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8006   -0.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326    0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777    0.2471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7825    0.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832   -0.4856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7116   -0.3467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4651   -1.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4741   -1.9590    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 12 22  1  0  0  0  0
 23 21  1  6  0  0  0
 16 23  1  0  0  0  0
 24 23  1  1  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  6  0  0  0
M  CHG  2  16   1  17  -1
M  END
> <DATABASE_ID>
NP0257473

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)C(=O)O\C1=C1/O[C@@]23CCC[N+]4([O-])CCC[C@H](O2)[C@H]4[C@H]3[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO6/c1-10-13-14-12-6-4-8-20(14,22)9-5-7-19(13,25-12)26-16(10)17-15(23-3)11(2)18(21)24-17/h10,12-14H,4-9H2,1-3H3/b17-16-/t10-,12-,13+,14-,19+,20?/m0/s1

> <INCHI_KEY>
NBMMUYZDDIKEKL-KMUTXKEPSA-N

> <FORMULA>
C19H25NO6

> <MOLECULAR_WEIGHT>
363.41

> <EXACT_MASS>
363.168187529

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.2893186267624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9S,10R,11R,12S)-13-[(2Z)-3-methoxy-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0^{1,11}.0^{5,10}]pentadecan-5-ium-5-olate

> <JCHEM_LOGP>
0.3065751983333328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.4264688115427555

> <JCHEM_POLAR_SURFACE_AREA>
77.05000000000001

> <JCHEM_REFRACTIVITY>
95.14160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,10R,11R,12S)-13-[(2Z)-3-methoxy-4-methyl-5-oxofuran-2-ylidene]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0^{1,11}.0^{5,10}]pentadecan-5-ium-5-olate

> <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       2.601  -6.811   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.265  -5.309   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.795  -4.849   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.441  -5.767   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.424  -7.307   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.696  -4.876   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.156  -5.367   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.237  -3.406   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.303  -3.389   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.195  -2.134   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.703  -0.674   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.939   0.244   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.135  -1.246   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.629  -2.829   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.183  -3.284   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.529  -2.397   0.000  0.00  0.00           N+1
HETATM   17  O   UNK     0       4.924  -3.885   0.000  0.00  0.00           O-1
HETATM   18  C   UNK     0       6.148  -2.499   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.094  -1.239   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.407   0.187   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.812   0.461   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.327   1.269   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.262  -0.906   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.195  -0.647   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.735  -2.117   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.752  -3.657   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   22   24                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   23                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   12                                                       
CONECT   23   21   16   24                                                  
CONECT   24   23   12   25                                                  
CONECT   25   24   10   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₅NO₆

Average Mass

363.4100 Da

Monoisotopic Mass

363.16819 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(=O)O\C1=C1/O[C@@]23CCC[N+]4([O-])CCC[C@H](O2)[C@H]4[C@H]3[C@@H]1C

InChI Identifier

InChI=1S/C19H25NO6/c1-10-13-14-12-6-4-8-20(14,22)9-5-7-19(13,25-12)26-16(10)17-15(23-3)11(2)18(21)24-17/h10,12-14H,4-9H2,1-3H3/b17-16-/t10-,12-,13+,14-,19+,20?/m0/s1

InChI Key

NBMMUYZDDIKEKL-KMUTXKEPSA-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
Stemona curtisii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furofurans

Sub Class

Not Available

Direct Parent

Furofurans

Alternative Parents

Substituents

Furofuran
Azepane
Ketal
2-furanone
Piperidine
Dihydrofuran
Enol ester
Oxolane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Trialkyl amine oxide
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Trisubstituted n-oxide
Azacycle
N-oxide
Acetal
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic salt
Carbonyl group
Organic oxide
Organic cation
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

26378654

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53323085

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,9s,10r,11r,12s)-13-[(2z)-3-methoxy-4-methyl-5-oxofuran-2-ylidene]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-5-ium-5-olate (NP0257473)

MOL for NP0257473 ((1r,9s,10r,11r,12s)-13-[(2z)-3-methoxy-4-methyl-5-oxofuran-2-ylidene]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-5-ium-5-olate)

3D MOL for NP0257473 ((1r,9s,10r,11r,12s)-13-[(2z)-3-methoxy-4-methyl-5-oxofuran-2-ylidene]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-5-ium-5-olate)

3D SDF for NP0257473 ((1r,9s,10r,11r,12s)-13-[(2z)-3-methoxy-4-methyl-5-oxofuran-2-ylidene]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-5-ium-5-olate)

3D-SDF for NP0257473 ((1r,9s,10r,11r,12s)-13-[(2z)-3-methoxy-4-methyl-5-oxofuran-2-ylidene]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-5-ium-5-olate)

PDB for NP0257473 ((1r,9s,10r,11r,12s)-13-[(2z)-3-methoxy-4-methyl-5-oxofuran-2-ylidene]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-5-ium-5-olate)

3D PDB for NP0257473 ((1r,9s,10r,11r,12s)-13-[(2z)-3-methoxy-4-methyl-5-oxofuran-2-ylidene]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-5-ium-5-olate)

SMILES for NP0257473 ((1r,9s,10r,11r,12s)-13-[(2z)-3-methoxy-4-methyl-5-oxofuran-2-ylidene]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-5-ium-5-olate)

INCHI for NP0257473 ((1r,9s,10r,11r,12s)-13-[(2z)-3-methoxy-4-methyl-5-oxofuran-2-ylidene]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-5-ium-5-olate)

Structure for NP0257473 ((1r,9s,10r,11r,12s)-13-[(2z)-3-methoxy-4-methyl-5-oxofuran-2-ylidene]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-5-ium-5-olate)

3D Structure for NP0257473 ((1r,9s,10r,11r,12s)-13-[(2z)-3-methoxy-4-methyl-5-oxofuran-2-ylidene]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0¹,¹¹.0⁵,¹⁰]pentadecan-5-ium-5-olate)