기본 정보
- CAS
71-63-6- 표준 SMILES
CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O- InChIKey
WDJUZGPOPHTGOT-UHFFFAOYSA-N- 분자식
- C41H64O13
- 평균 분자량
- 764.9 g/mol
- 단동위원소 질량
- 764.43469209
개요
digitoxin has been reported in Digitalis cariensis, Digitalis lanata, and Adenium obesum with data available.
이름 및 식별자
- 우선 이름
- Digimed
- IUPAC
- 3-[3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
- 영어명
- Digitoxin
- 분자식
- C41H64O13
- 분자량
- 764.94
이름 및 동의어
DigimedRefChem:9201853-(3-(5-(5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-oneNatigalDe-TonePurodigin, crystallineAcedoxinCoramedanDigoxin EP Impurity ANSC 7529MFCD00003686NCGC00159428-02
이름 더 보기
CRYSTODIGINDigitoxosideCardiginDIGITALINdigitoxinumDigitogenindigicorDitaven
CHEMBL267817WDJUZGPOPHTGOT-UHFFFAOYSA-NCard-20(22)-enolide, 3-[(O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy]-14-hydroxy-, (3.beta.,5.beta.)-NCGC00159428-03NCI60_041649DB-0555565.beta.-Card-20(22)-enolide,14-dihydroxy-, 3-[tris-(digitoxoside)]5.beta.-Card-20(22)-enolide, 3.beta.,14-dihydroxy-, 3-(tris-(digitoxoside))
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 183 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 54
- 형식 전하
- 0
- 복잡도
- 1,410
실험 및 물리화학적 성질
DrugsPharmaceuticals
물리화학적 성질
- 녹는점
- 240 °C · 240 °C (dec.)(lit.)
- 끓는 점
- 654.47 °C · 654.47°C (rough estimate)
- 밀도
- 1.0971 · 1.0971 (rough estimate)
- 굴절률
- 17 ° · 17 ° (C=2, CHCl3)
- 인화점
- 9 ℃ · 9℃
- 저장 조건
- 2 · 2-8°C
- 용해도
- 클로로포름: 용해성
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 13.5 · 13.50±0.70(Predicted)
- 색상
- 하얀색
- 수용성
- 3.9 mg/L · 3.9mg/L(25℃)
- Merck
- 14 · 14,3163
- BRN
- 76678 · 76678
- Henry's Law Constant
- 7.6 · 7.6×1019 mol/(m3Pa) at 25℃, HSDB (2015)
- 안정성
- 흡습성
- InChIKey
- WDJUZGPOPHTGOT-XUDUSOBPSA-N
- EPA
- Digitoxin (71-63-6)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- IH2275000
- ridadr
- UN 2811 6.1/PG 1
- 독성
- LD50 in guinea pigs, cats (mg/kg): 60.0, 0.18 orally (Foerster)
- HS 번호
- 2938900000
- risk_code
- 23/25-33-39/23/24/25-23/24/25-11
- hazard_code
- T,F
- safety_code
- 45-36/37-16
- 포장분류
- II
- 위험 등급
- 6.1(a)
- F 고인화성물질
- 3-10
- Hazard Classifications
- Acute Tox. 2 OralAcute Tox. 3 InhalationSTOT RE 2
- 스토리지 클래스
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- 유해 물질 데이터
- 71-63-6(Hazardous Substances Data)
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Agents used for the treatment or prevention of cardiac arrhythmias. They may affect the polarization-repolarization phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibers. Anti-arrhythmia agents are often classed into four main groups according to their mechanism of action: sodium channel blockade, beta-adrenergic blockade, repolarization prolongation, or calcium channel blockade.
Agents that have a strengthening effect on the heart or that can increase cardiac output. They may be CARDIAC GLYCOSIDES; SYMPATHOMIMETICS; or other drugs. They are used after MYOCARDIAL INFARCT; CARDIAC SURGICAL PROCEDURES; in SHOCK; or in congestive heart failure (HEART FAILURE).
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
응용 분야
개요Digitoxin is the most powerful and reliable of the glucosides which have been extracted from digitalis leave. It is a cardiac glycoside (CG). It is a cardiotonic drug, which exhibits cardiac and anti-cancer properties. Digitoxin inhibits nuclear factor kappa B (NF-κB) signaling. It is used to treat congestive heart failure and cardiac arrhythmia. Digitoxin prevents microtubule formation.
용도Digitoxin has been used as a labeled drugs for binding sites on human serum albumin (HSA). It has also been used to test its anti-transmissible gastroenteritis virus (TGEV) activity.
일반 설명Odorless white or pale buff microcrystalline powder. Used as a cardiotonic drug.
상·하류 제품 정보
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