NP-MRD: Showing NP-Card for Ajabicine (NP0067130)

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Record Information

Version

2.0

Created at

2022-04-28 11:19:04 UTC

Updated at

2022-04-28 11:19:04 UTC

NP-MRD ID

NP0067130

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ajabicine

Description

Ajabicine is found in Delphinium ajacis.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 57 62  0  0  0  0  0  0  0  0999 V2000
    4.6549    1.3322   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    0.7422    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939    0.7413   -0.6380 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2800    1.0544    0.4195 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8741    0.3311    1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506   -0.1356    1.2351 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2757   -1.5422    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   -1.7770   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -0.6032   -1.1788 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3727   -0.6969   -1.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3152    0.5278   -1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785    1.2153   -0.7782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3593    0.8666   -0.3371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8019    0.3152    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    2.1863   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040    2.5984    1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    1.6404    1.4098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7872    1.1819    2.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.7561    0.4225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3888   -0.6334    0.0574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6130   -1.1573   -0.4662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254   -2.4819   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -3.3755   -1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -0.3034   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912    1.1760    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236    1.9737   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    1.5170   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    2.1564    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    1.0324    2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683   -0.4827    2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873   -0.0637    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484   -1.7046    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273   -2.2584    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -2.4837   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361   -2.4324   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -0.6293   -2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791   -1.6186   -1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584    1.1624   -2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070    0.3452   -2.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331    2.3106   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272    0.9869    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -0.0961    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628   -0.5722    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634    2.8234   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219    2.3072    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447    3.6098    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704    2.8473    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    2.4399    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    1.8562    3.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -1.4060    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -2.9510    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313   -2.5752    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -4.2728   -1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436   -2.9049   -2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755   -3.7815   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -0.7964   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -0.2975   -2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 21  1  0
 21 24  1  0
 24 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 17  1  1
 19  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 20  1  0
  9  3  1  0
  3  2  1  0
  2  1  2  3
 20 21  1  0
 12 13  1  0
 12 19  1  0
 20 19  1  0
  3  4  1  0
  2  6  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 22 51  1  0
 22 52  1  0
 24 56  1  0
 24 57  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  1
 18 49  1  0
  4 28  1  1
  5 29  1  0
  5 30  1  0
  6 31  1  1
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  6
 10 37  1  6
 11 38  1  0
 11 39  1  0
 12 40  1  6
 20 50  1  1
  3 27  1  6
  1 25  1  0
  1 26  1  0
M  END


  Mrv1652304282213192D          

 24 29  0  0  1  0            999 V2000
    2.4486   -1.0272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9327   -0.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2075    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -0.5402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8977   -0.5798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2800   -1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578   -1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -2.1020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1844   -1.4917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1108   -1.9722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8748   -2.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766   -1.8895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1323   -1.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312   -0.6618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7223   -1.4957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3463   -2.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661   -3.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969   -2.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121   -1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   -1.7922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -2.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026   -2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    0.1957    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  1  0  0  0
  4  3  1  6  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  6  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  6  0  0  0
 12 17  1  1  0  0  0
 17 18  2  0  0  0  0
  8 19  1  6  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0067130

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(C)CC[C@@H](O)[C@]34[C@H]5C[C@H]6CC[C@@H]([C@H](C[C@@H]23)[C@H]14)[C@@H]5C6=C

> <INCHI_IDENTIFIER>
InChI=1S/C22H33NO/c1-4-23-11-21(3)8-7-18(24)22-16-9-13-5-6-14(19(16)12(13)2)15(20(22)23)10-17(21)22/h13-20,24H,2,4-11H2,1,3H3/t13-,14+,15+,16+,17+,18-,19+,20?,21+,22+/m1/s1

> <INCHI_KEY>
RTGGRGPZRHTOKX-ITYOJTHFSA-N

> <FORMULA>
C22H33NO

> <MOLECULAR_WEIGHT>
327.512

> <EXACT_MASS>
327.256214687

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       4.571  -1.917   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.474  -0.583   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.121   0.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.154  -1.008   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.676  -1.082   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.523  -2.125   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.041  -3.633   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.615  -3.924   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.078  -2.785   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.807  -3.682   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.233  -4.694   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.916  -3.527   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.580  -1.992   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.492  -0.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.965  -1.235   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.948  -2.792   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.113  -4.168   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.963  -5.701   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.981  -5.420   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.889  -2.610   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       3.421  -3.345   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.761  -4.847   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.231  -5.304   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.201   0.365   0.000  0.00  0.00           C+0
CONECT    1    2    9   21                                                  
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   20   24                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8    1    4   10                                             
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    2   16                                                  
CONECT   16   15   10   17                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19    8                                                            
CONECT   20    5   21                                                       
CONECT   21   20    1   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    5                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₃NO

Average Mass

327.5120 Da

Monoisotopic Mass

327.25621 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(C)CC[C@@H](O)[C@]34[C@H]5C[C@H]6CC[C@@H]([C@H](C[C@@H]23)[C@H]14)[C@@H]5C6=C

InChI Identifier

InChI=1S/C22H33NO/c1-4-23-11-21(3)8-7-18(24)22-16-9-13-5-6-14(19(16)12(13)2)15(20(22)23)10-17(21)22/h13-20,24H,2,4-11H2,1,3H3/t13-,14+,15+,16+,17+,18-,19+,20?,21+,22+/m1/s1

InChI Key

RTGGRGPZRHTOKX-ITYOJTHFSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Delphinium ajacis L.	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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

Not Available

References

General References

Not Available

Showing NP-Card for Ajabicine (NP0067130)

MOL for NP0067130 (Ajabicine)

3D MOL for NP0067130 (Ajabicine)

3D SDF for NP0067130 (Ajabicine)

3D-SDF for NP0067130 (Ajabicine)

PDB for NP0067130 (Ajabicine)

3D PDB for NP0067130 (Ajabicine)

SMILES for NP0067130 (Ajabicine)

INCHI for NP0067130 (Ajabicine)

Structure for NP0067130 (Ajabicine)

3D Structure for NP0067130 (Ajabicine)