(-)-Tetrabenazine

HCID 11634155CAS 1026016-84-1
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2
InChIKey
MKJIEFSOBYUXJB-HOCLYGCPSA-N
분자식
C19H27NO3
평균 분자량
317.4 g/mol
단동위원소 질량
317.19909372

개요

(3S,11bS)-9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one is a 9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one in which both stereocentres have S configuration. It is an enantiomer of a (3R,11bR)-9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one.

이름 및 식별자

우선 이름
(-)-Tetrabenazine
IUPAC
(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
영어명
2H-Benzo[a]quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, (3S,11bS)-
분자식
C19H27NO3
분자량
317.42

이름 및 동의어

1026016-84-1(3S,11bS)-tetrabenazine(-)-tetrabenazine(3S,11bS)-3-Isobutyl-9,10-dimethoxy-3,4,6,7-tetrahydro-1H-pyrido[2,1-a]isoquinolin-2(11bH)-oneTetrabenazine, (-)-(-)-Tbz(3S,11bS)-Tbz(3S,11bS)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one8A3NP33E5M(-)-Tetrabenazine (>75% ee)2H-BENZO[A]QUINOLIZIN-2-ONE, 1,3,4,6,7,11B-HEXAHYDRO-9,10-DIMETHOXY-3-(2-METHYLPROPYL)-, (3R,11BR)-REL-
이름 더 보기
75% ee)(3S,11bS)(-)-Tetrabenazine-d3(-)-Tetrabenazine (>(3S,11bS)-TetrabenazineTestosterone Impurity 39(3S,11bS)-Tetrabenazine-d72H-Benzo[a]quinolizin-2-one, 1,3,4,6,7,11b-hexahyd
(-)-Ro 1-9569(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one(3S,11bS)-9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one2H-Benzo(a)quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, (3S,11bS)CAS-58-46-8(3S,5R,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one(S,S)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-oneTetrabenazinum [INN-Latin]

데이터베이스 식별자

CAS
1026016-84-1、58-46-8
PubChem CID
11634155
DTXSID
DTXSID0042614
ChEBI
CHEBI:64030
UNII
8A3NP33E5M、Z9O08YRN8O
Nikkaji
J2.792.295C

물성

구조 계산 물성

XLogP
2.9
극성 표면적
38.8 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
4
회전 가능 결합 수
4
무거운 원자 수
23

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15
Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점
109 · 109-115°C
저장 조건
2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도
디클로로메탄 (약간 용해됨), 클로로포름 (약간 용해됨), 메탄올 (약간 용해됨)
물리적 상태
고체
색상
흰색에서 황백색까지

안전 및 규제

안전 데이터

신호 어
warning
유해·위험 문구
암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

응용 분야

용도(-)-Tetrabenazine is a potent inhibitors of vascular monoamine transporter 2 (VMAT2) and may be applicable towards the treatment of chorea associated with Huntington’s disease.

공급사11 곳

Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Aladdin Scientific[email protected]
南京药石科技股份有限公司4000255188 · [email protected]
泰州市众致生物科技有限公司[email protected] 15066129350 · [email protected]
上海波以尔化工有限公司021-50182298 021-50180596 · [email protected]

추가 설명

정의ChEBI: A 9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one in which both stereocentres have S configuration.

관련 반응

4건
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