(-)-alpha-Dihydrotetrabenazine
기본 정보
- CAS
164104-49-8- 표준 SMILES
COc1cc2c(cc1OC)[C@@H]1C[C@H](O)[C@@H](CC(C)C)CN1CC2- InChIKey
WEQLWGNDNRARGE-XIRDDKMYSA-N- 분자식
- C19H29NO3
- 평균 분자량
- 319.4 g/mol
- 단동위원소 질량
- 319.21474379
개요
(2S,3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is a member of isoquinolines.
이름 및 식별자
- 우선 이름
- (-)-alpha-Dihydrotetrabenazine
- IUPAC
- (2S,3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
- 영어명
- 2H-Benzo[a]quinolizin-2-ol, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, (2S,3S,11bS)-
- 분자식
- C19H29NO3
- 분자량
- 319.44
이름 및 동의어
164104-49-8(2S,3S,11bS)-DihydrotetrabenazineZB8VJ0T3SK(-)-alpha-Htbn(2S,3S,11bS)-Dhtbz(-)-alpha-DihydrotetrabenazineUNII-ZB8VJ0T3SK(-)-.ALPHA.-HTBN(2S,3S,11bS)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo(a)quinolizin-2-ol2H-Benzo(a)quinolizin-2-ol, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, (2S,3S,11bS)-2H-Benzo[a]quinolizin-2-ol, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, (2S,3S,11bS)-(-)-.ALPHA.-DIHYDROTETRABENAZINE
이름 더 보기
Testosterone Impurity 32TETRABENAZINE METABOLITE CTetrabenazine Impurity 39 (2S, 3S, 11bS)(2S,3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-ol
RefChem:196344(2S,3S,11bS)-3-isobutyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-ol(2S,3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-olCHEMBL507483(2S,3S,11bS)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-olTetrabenazine Impurity 24SCHEMBL2755531cis-(2,3)-Dihydrotetrabenazine
데이터베이스 식별자
- CAS
164104-49-8- PubChem CID
- 44249892
- DTXSID
DTXSID701365620- ChEMBL
CHEMBL507483- ChEBI
CHEBI:125503- UNII
- ZB8VJ0T3SK
- Nikkaji
- J664.542I
물성
구조 계산 물성
- XLogP
- 3.2
- 극성 표면적
- 41.9 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 389
물리화학적 성질
- 녹는점
- 107 · 107-108 °C(Solv: hexane (110-54-3))
- 끓는 점
- 457.8 · 457.8±45.0 °C(Predicted)
- 밀도
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 14.75 · 14.75±0.40(Predicted)
- InChI
- InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m0/s1
- InChIKey
- WEQLWGNDNRARGE-XIRDDKMYSA-N
- SMILES
- C12=CC(OC)=C(OC)C=C1CCN1[C@@]2([H])C[C@H](O)[C@@H](CC(C)C)C1
화학 및 산업
응용 분야
용도(2S,3S,11bS)-Dihydrotetrabenazine is avesicular monoamine transporter 2(VMAT2)inhibitor. It also has various medical uses including treatment for asthma, anxiety and dementia.
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