Buprenorphine
Buprenorphine Structure
Systematic / IUPAC Name: 17-(Cyclopropylmethyl)-18-(2-hydroxy-3,3-dimethyl-2-butanyl)-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol
ID: Reference660
Other Names:
(5α,6β,14β,18R)-17-(Cyclopropylmethyl)-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol;
[5α,7α(S)]-17-(Cyclopropylmethyl)-α-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-α-methyl-6,14-ethenomorphinan-7-methanol;
17-Cyclopropylmethyl-4,5α-epoxy-7α-((S)-1-hydroxy-1,2,2-trimethylpropyl)-6-methoxy-6,14-endo-ethanomorphinan-3-ol;
2-(N-Cyclopropylmethyl-4,5α-epoxy-3-hydroxy-6-methoxy-6,14-endo-ethanomorphinan-6α-yl)-3,3-dimethyl-2-butanol;
Temgesic
; more
Formula: C29H41NO4
Class: Therapeutics/Prescription Drugs Drugs of Abuse/Illegal Drugs Sports Doping Drugs
Spectral Data
Buprenorphine mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Q Exactive Orbitrap; Q Exactive Plus Orbitrap |
| No. of Spectral Trees | 4 |
| No. of Spectra | 384 |
| Tandem Spectra | MS1, MS2 |
| Ionization Methods | ESI |
| Analyzers | FT |
| Last Modification | 12/7/2018 9:56:12 AM |
Identificators
| InChI | InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1 |
| InChI Key | RMRJXGBAOAMLHD-IHFGGWKQSA-N |
| Canonical SMILES | |
| CAS | 52485797 |
| Splash | |
| Other Names |
(5α,6β,14β,18R)-17-(Cyclopropylmethyl)-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol; [5α,7α(S)]-17-(Cyclopropylmethyl)-α-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-α-methyl-6,14-ethenomorphinan-7-methanol; 17-Cyclopropylmethyl-4,5α-epoxy-7α-((S)-1-hydroxy-1,2,2-trimethylpropyl)-6-methoxy-6,14-endo-ethanomorphinan-3-ol; 2-(N-Cyclopropylmethyl-4,5α-epoxy-3-hydroxy-6-methoxy-6,14-endo-ethanomorphinan-6α-yl)-3,3-dimethyl-2-butanol; Temgesic; Buprenex; Buprenorfina; Buprenophine; Subutex |
In Other Databases
| KEGG | C08007; D07132 |
| ChEBI | CHEBI:3216 |
| Wikipedia | Buprenorphine |
| HMDb | HMDB15057 |
| ChemSpider | 2382; 21240306; 21248889 |
| DrugBank | APRD00670 |
| ChemIDPlus | 052485797 |
| PubChem | 644073 |
| ChEMBL | CHEMBL560511 |