기본 정보
- CAS
50700-72-6- 표준 SMILES
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1.[Br-]- InChIKey
VEPSYABRBFXYIB-PWXDFCLTSA-M- 분자식
- C34H57BrN2O4
- 평균 분자량
- 637.7 g/mol
- 단동위원소 질량
- 636.35017
개요
Vecuronium bromide is the organic bromide salt of a 5alpha-androstane compound having 3alpha-acetoxy-, 17beta-acetoxy-, 2beta-piperidinino- and 16beta-N-methylpiperidinium substituents. It has a role as a nicotinic antagonist, a muscle relaxant and a neuromuscular agent. It is a quaternary ammonium salt and an organic bromide salt. It contains a vecuronium. It is functionally related to a 5alpha-androstane.
이름 및 식별자
- 우선 이름
- Vecuronium Bromide
- IUPAC
- [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate bromide
- 영어명
- Vecuronium bromide
- 분자식
- C34H57BrN2O4
- 분자량
- 637.73138
이름 및 동의어
VECURONIUM BROMIDE50700-72-6NorcuronBromuro de vecuronioBromure de vecuroniumVecuronii bromidumORG NC 45MusculaxORG-NC 45Vecuronium HydrobromideVercuroniumDTXSID1023736
이름 더 보기
vecuroniumVecuronim BromideVBMCorgnc45Muscuratemide,diacetateVECRONIUM BROMIDE
vecuronio bromuroNC-457E4PHP5N1DBromide, VecuroniumNSC-759184CHEBI:9940DTXCID003736Piperidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl)-1-methyl-, bromide
데이터베이스 식별자
- CAS
50700-72-6- PubChem CID
- 39764
- DTXSID
DTXSID1023736- ChEMBL
CHEMBL1200629- ChEBI
CHEBI:9940- UNII
- 7E4PHP5N1D
- EC Number
물성
구조 계산 물성
- 극성 표면적
- 55.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 958
실험 및 물리화학적 성질
Human Drugs
Breast Feeding; Lactation; Muscle Relaxants; Neuromuscular Nondepolarizing Agents
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Collision Cross Section248.4 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 227 · 227-229°C
- 저장 조건
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- 용해도
- 물에 약간 용해되고 염화메틸렌에 쉽게 용해되며 아세토니트릴 및 무수 에탄올에 조금 용해됩니다.
- 물리적 상태
- Solid
- 색상
- 하얀색
- 생물학적 소스
- synthetic
- Merck
- 14 · 14,9941
- BRN
- 4837308 · 4837308
- 안정성
- 흡습성
- InChIKey
- VEPSYABRBFXYIB-PWXDFCLTSA-M
- SMILES
- [Br-].CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@@H]([C@@H]4OC(C)=O)[N+]5(C)CCCCC5)[C@@]2(C)C[C@@H]1N6CCCCC6
화학적 성질
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H302 (98.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P316, P317, P320, P321, P330, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 62 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (98.4%)
독성 정보
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Vecuronium bromide
vNo-DILI-concern
0
No match
DOI:10.1016/j.drudis.2016.02.015
Effects During Pregnancy and Lactation◉ Summary of Use during Lactation
안전 데이터
- wgk
- 3
- rtecs
- TN4875000
- 독성
- LD50 in mice: 0.061 mg/kg i.v. (Buckett)
- HS 번호
- 2933399090
- risk_code
- 36/37/38-22
- hazard_code
- Xi,Xn
- safety_code
- 26-37/39
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
FDA Pharmacological Classification
VECURONIUM BROMIDE
Neuromuscular Nondepolarizing Blockade [PE]; Nondepolarizing Neuromuscular Blocker [EPC]
MeSH Pharmacological Classification
Drugs that interrupt transmission at the skeletal neuromuscular junction without causing depolarization of the motor end plate. They prevent acetylcholine from triggering muscle contraction and are used as muscle relaxants during electroshock treatments, in convulsive states, and as anesthesia adjuvants.
Drugs that bind to nicotinic cholinergic receptors (RECEPTORS, NICOTINIC) and block the actions of acetylcholine or cholinergic agonists. Nicotinic antagonists block synaptic transmission at autonomic ganglia, the skeletal neuromuscular junction, and at central nervous system nicotinic synapses.
응용 분야
개요Vecuronium, 1-[(2β,3α,5α,16β,17β,)-3,17-bis(acetyloxy)-2-(1-piperidinyl) androstan-16-yl]-1-methylpiperidinium bromide (15.1.9), differs from panuronium only in the extent of alkylation. Only the piperidine substituent on C16 of the steroid skeleton is transformed into a quaternary salt.
용도An aminosteroid, competitive neuromuscular blocker agent.
일반 설명Vecuronium bromide, 1-(3 ,17 -dihydroxy-2 -piperidino-5 -androstan-16 -yl)-1-methylpiperidinium bromide diacetate (Norcuron), is themonoquaternary analog of pancuronium bromide. It belongsto the class of nondepolarizing neuromuscular blockingagents and produces effects similar to those of drugs in thisclass. It is unstable in the presence of acids and undergoesgradual hydrolysis of its ester functions in aqueous solution.Aqueous solutions have a pH of about 4.0.
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