NP-MRD: Showing NP-Card for (1s,14r,19r)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(10),4,6,8,17-pentaen-17-ylmethanol (NP0222925)

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Record Information

Version

2.0

Created at

2022-09-06 00:53:12 UTC

Updated at

2022-09-06 00:53:12 UTC

NP-MRD ID

NP0222925

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,14r,19r)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(10),4,6,8,17-pentaen-17-ylmethanol

Description

Tangutorine belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. (1s,14r,19r)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(10),4,6,8,17-pentaen-17-ylmethanol is found in Nitraria tangutorum. (1s,14r,19r)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(10),4,6,8,17-pentaen-17-ylmethanol was first documented in 2012 (PMID: 22223369). Based on a literature review a small amount of articles have been published on Tangutorine (PMID: 25019615) (PMID: 28466512) (PMID: 30948544) (PMID: 22130791).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
    6.1968    1.2050   -0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039    0.2278   -1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172   -0.1763   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905    0.3973    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -0.0807    0.5383 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5751    0.7445    1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    0.0535    1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457   -0.5432    0.5756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8139   -0.3560    0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -0.5848    1.7166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9133   -0.2868    1.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -0.3470    2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3042    0.0200    1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3109    0.4599    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184    0.5211   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    0.1526    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094    0.1024   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583    0.4393   -1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900    1.0165   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408   -0.0364   -0.6381 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606    0.0708   -0.7739 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1495   -0.8955   -1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -1.2174   -1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034    0.8428    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727    0.5572   -2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066   -0.6532   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.1515    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -1.1459    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    1.7263    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204    0.8373    2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540   -0.7740    2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213    0.7764    2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -1.6638    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -0.9414    2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1224   -0.6918    3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2213   -0.0404    2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2465    0.7413   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020    0.8617   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129    1.1697   -2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -0.4893   -2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    1.8682   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    1.3359   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    1.0972   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618   -1.8465   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.4792   -2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219   -1.4802   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -2.1361   -0.8477 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  1  0
  6  7  1  0
  7  8  1  0
  8 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23  3  1  0
 21  5  1  0
  9  8  1  0
 16 11  1  0
 16 17  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  5 28  1  1
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  6
 19 41  1  0
 19 42  1  0
 18 39  1  0
 18 40  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 21 43  1  6
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
M  END


  Mrv1652309062202532D          

 23 27  0  0  1  0            999 V2000
    1.8562   -3.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -3.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   -3.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456   -2.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -2.5540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9505   -1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711   -1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072   -2.7252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9278   -2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5404   -2.2583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552   -2.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0397   -2.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6532   -2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4823   -3.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6978   -4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0843   -3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639   -3.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7795   -4.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590   -4.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228   -3.3930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -3.3074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3179   -3.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973   -3.8896    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
  5  4  1  1  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  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 21 20  1  6  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222925

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=C[C@H]2CC[C@@H]3N(CCC4=C3NC3=CC=CC=C43)[C@@H]2CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O/c23-12-13-5-7-18-14(11-13)6-8-19-20-16(9-10-22(18)19)15-3-1-2-4-17(15)21-20/h1-4,11,14,18-19,21,23H,5-10,12H2/t14-,18-,19+/m1/s1

> <INCHI_KEY>
ZIKRKRUIEOVRGS-ZMYBRWDISA-N

> <FORMULA>
C20H24N2O

> <MOLECULAR_WEIGHT>
308.425

> <EXACT_MASS>
308.188863401

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.00967562863865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,14R,19R)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-2(10),4,6,8,17-pentaen-17-yl]methanol

> <JCHEM_LOGP>
2.7690088743333323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.82812848694787

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.374794139671163

> <JCHEM_PKA_STRONGEST_BASIC>
7.7186086636456315

> <JCHEM_POLAR_SURFACE_AREA>
39.26

> <JCHEM_REFRACTIVITY>
94.07299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,14R,19R)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-2(10),4,6,8,17-pentaen-17-ylmethanol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0       3.465  -6.941   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.369  -5.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.901  -5.854   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.805  -4.608   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.337  -4.767   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.241  -3.521   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.773  -3.681   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.400  -5.087   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.932  -5.247   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      14.075  -4.215   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      15.410  -4.984   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.874  -4.507   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.019  -5.537   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.700  -7.044   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.236  -7.521   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.091  -6.491   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.559  -6.653   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.655  -7.900   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.123  -7.740   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      10.496  -6.334   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.964  -6.174   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.060  -7.420   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.528  -7.261   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16    9   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    8   21                                                  
CONECT   21   20    5   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22    3                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄N₂O

Average Mass

308.4250 Da

Monoisotopic Mass

308.18886 Da

IUPAC Name

[(1S,14R,19R)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-2(10),4,6,8,17-pentaen-17-yl]methanol

Traditional Name

(1S,14R,19R)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-2(10),4,6,8,17-pentaen-17-ylmethanol

CAS Registry Number

Not Available

SMILES

OCC1=C[C@H]2CC[C@@H]3N(CCC4=C3NC3=CC=CC=C43)[C@@H]2CC1

InChI Identifier

InChI=1S/C20H24N2O/c23-12-13-5-7-18-14(11-13)6-8-19-20-16(9-10-22(18)19)15-3-1-2-4-17(15)21-20/h1-4,11,14,18-19,21,23H,5-10,12H2/t14-,18-,19+/m1/s1

InChI Key

ZIKRKRUIEOVRGS-ZMYBRWDISA-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
Nitraria tangutorum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
3-alkylindole
Indole
Aralkylamine
Piperidine
Benzenoid
Heteroaromatic compound
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Azacycle
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Alcohol
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	2.77	ChemAxon
pKa (Strongest Acidic)	16.37	ChemAxon
pKa (Strongest Basic)	7.72	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	39.26 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	94.07 m³·mol⁻¹	ChemAxon
Polarizability	37.01 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

C00026683

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

15406418

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Arioli F, Perez M, Subrizi F, Llor N, Bosch J, Amat M: Stereoselective total synthesis of the putative structure of nitraraine. J Org Chem. 2014 Aug 15;79(16):7740-5. doi: 10.1021/jo5013543. Epub 2014 Jul 24. [PubMed:25019615 ]
Wang SG, Xia ZL, Xu RQ, Liu XJ, Zheng C, You SL: Construction of Chiral Tetrahydro-beta-Carbolines: Asymmetric Pictet-Spengler Reaction of Indolyl Dihydropyridines. Angew Chem Int Ed Engl. 2017 Jun 19;56(26):7440-7443. doi: 10.1002/anie.201703178. Epub 2017 May 23. [PubMed:28466512 ]
Zhang S, Del Pozo J, Romiti F, Mu Y, Torker S, Hoveyda AH: Delayed catalyst function enables direct enantioselective conversion of nitriles to NH(2)-amines. Science. 2019 Apr 5;364(6435):45-51. doi: 10.1126/science.aaw4029. [PubMed:30948544 ]
Hamada Y: Development of new methods in organic synthesis and their applications to the synthesis of biologically interesting natural products. Chem Pharm Bull (Tokyo). 2012;60(1):1-20. doi: 10.1248/cpb.60.1. [PubMed:22223369 ]
van den Broek SA, Lemmers JG, van Delft FL, Rutjes FP: Total synthesis of the monoterpenoid alkaloid (+/-)-tangutorine. Org Biomol Chem. 2012 Feb 7;10(5):945-51. doi: 10.1039/c1ob06539d. Epub 2011 Dec 1. [PubMed:22130791 ]
LOTUS database [Link]

Showing NP-Card for (1s,14r,19r)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(10),4,6,8,17-pentaen-17-ylmethanol (NP0222925)

MOL for NP0222925 ((1s,14r,19r)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(10),4,6,8,17-pentaen-17-ylmethanol)

3D MOL for NP0222925 ((1s,14r,19r)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(10),4,6,8,17-pentaen-17-ylmethanol)

3D SDF for NP0222925 ((1s,14r,19r)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(10),4,6,8,17-pentaen-17-ylmethanol)

3D-SDF for NP0222925 ((1s,14r,19r)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(10),4,6,8,17-pentaen-17-ylmethanol)

PDB for NP0222925 ((1s,14r,19r)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(10),4,6,8,17-pentaen-17-ylmethanol)

3D PDB for NP0222925 ((1s,14r,19r)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(10),4,6,8,17-pentaen-17-ylmethanol)

SMILES for NP0222925 ((1s,14r,19r)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(10),4,6,8,17-pentaen-17-ylmethanol)

INCHI for NP0222925 ((1s,14r,19r)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(10),4,6,8,17-pentaen-17-ylmethanol)

Structure for NP0222925 ((1s,14r,19r)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(10),4,6,8,17-pentaen-17-ylmethanol)

3D Structure for NP0222925 ((1s,14r,19r)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(10),4,6,8,17-pentaen-17-ylmethanol)