N-benzyl brucine (Q27078067)

N-benzyl brucine (English)

3 October 2016

chemical formula

C₃₀H₃₃N₂O₄⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

COC1=C(C=C2C(=C1)C34CC[N+]5(C3CC6C7C4N2C(=O)CC7OCC=C6C5)CC8=CC=CC=C8)OC

1 reference

N-benzyl brucine (English)

3 October 2016

isomeric SMILES

COC1=C(C=C2C(=C1)[C@]34CC[N+]5([C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)CC8=CC=CC=C8)OC

1 reference

N-benzyl brucine (English)

InChI=1S/C30H33N2O4/c1-34-23-13-21-22(14-24(23)35-2)31-27(33)15-25-28-20-12-26-30(21,29(28)31)9-10-32(26,17-19(20)8-11-36-25)16-18-6-4-3-5-7-18/h3-8,13-14,20,25-26,28-29H,9-12,15-17H2,1-2H3/q+1/t20-,25-,26-,28-,29-,30+,32?/m0/s1

3 October 2016

Identifiers

InChI

1 reference

N-benzyl brucine (English)

XFMQETLKDRNYRE-QIBSSCBHSA-N

3 October 2016

InChIKey

1 reference

N-benzyl brucine (English)

3 October 2016

1 reference

(14beta)-19-Benzyl-2,3-dimethoxy-10-oxostrychnidin-19-ium (English)

3 October 2016

2 references

N-benzyl brucine (English)

matched by identifier from

3 October 2016

InChIKey

XFMQETLKDRNYRE-QIBSSCBHSA-N

1 reference

Guide to Pharmacology Ligand ID

CHEMBL343796 (English)

3 October 2016

1 reference

332

1 reference

stated in

IUPHAR/BPS Guide to PHARMACOLOGY

Guide to Pharmacology Ligand ID

332

N-benzyl brucine (English)