기본 정보
- CAS
466-81-9- 표준 SMILES
CO[C@H]1C=CC2=CCN3CCC4=C(CC(=O)OC4)[C@]23C1- InChIKey
PXWINCSLFXUWBZ-BBRMVZONSA-N- 분자식
- C16H19NO3
- 평균 분자량
- 273.33 g/mol
- 단동위원소 질량
- 273.13649347
개요
Beta-erythroidine is an organic heterotetracyclic indole alkaloid isolated from the seeds and other parts of Erythrina species. It differs from the alpha isomer in having the double bond of the dihydropyranone ring located beta,gamma- to the lactone carbonyl group instead of alpha,beta-. It has a role as a muscle relaxant and a plant metabolite. It is a delta-lactone, an organic heterotetracyclic compound, an indole alkaloid and a tertiary amino compound.
이름 및 식별자
- 우선 이름
- beta-ERYTHROIDINE
- IUPAC
- (1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),12,14-trien-4-one
- 현지명
- 베타에리트로이드
- 영어명
- beta-erythroidine
- 분자식
- C16H19NO3
- 분자량
- 273.33
이름 및 동의어
beta-ERYTHROIDINE466-81-912,13-Didehydro-13,14-dihydro-alpha-erythroidineCHEBI:277957334EOU8K5DTXSID301968841-(4-chlorophenyl)-2-methyl-propan-2-amine(1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),12,14-trien-4-oneI2-Erythroidine(1S,16R)-16-methoxy-5-oxa-10-azatetracyclo(8.7.0.01,13.02,7)heptadeca-2(7),12,14-trien-4-oneRefChem:567822DTXCID70119375
이름 더 보기
베타에리트로이드dihydro-β-erythroidine1,2,6,7-Tetradehydro-14,17-dihydro-3β-methoxy-16(15H)-oxaerythrinan-15-one3β-Methoxy-1,2,6,7-tetradehydro-14,15,16,17-tetrahydro-16-oxaerythrinan-15-one12-METHOXY-1,4,5,6,12,13-HEXAHYDRO-8H-PYRANO(4',3':3,4)PYRIDO(2,1-I)INDOL-2-ONE12-METHOXY-1,4,5,6,12,13-HEXAHYDRO-8H-PYRANO(4',3':3,4)PYRIDO(2,1-I)INDOL-2-ONE1H,12H-Benzo[i]pyrano[3,4-g]indolizin-12-one, 2,6,8,9,10,13-hexahydro-2-methoxy-, (2R,13bS)-2R-(2R*,13bS*)]-2,6,8,9,10,13-Hexahydro-2-methoxy-1H,12H-benzo[i]pyrano[3,4-g]indolizin-12-one
물성
구조 계산 물성
- XLogP
- -0.2
- 극성 표면적
- 38.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 20
- 형식 전하
- 0
- 복잡도
- 560
물리화학적 성질
- 녹는점
- 99.5 · 99.5-100°
- 끓는 점
- 416.35 °C · 416.35°C (rough estimate)
- 밀도
- 1.0888 · 1.0888 (rough estimate)
- 굴절률
- 1.55 · 1.5500 (estimate)
- 용해도
- Water soluble
- 산도 계수 (pKa)
- 5.85 · 5.85±0.40(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- 독성
- LD50 i.p. in mice: 24.0 mg/kg (Berger, Schwartz)
화학 및 산업
응용 분야
용도[2R-(2R*,13bS*)]-2,6,8,9,10,13-Hexahydro-2-methoxy-1H,12H-benzo[i]pyrano[3,4-g]indolizin-12-one,
공급사1 곳
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
추가 설명
정의ChEBI: An organic heterotetracyclic indole alkaloid isolated from the seeds and other parts of Erythrina species. It differs from the alpha isomer in having the double bond of the dihydropyranone ring located beta, <greek gamma- to the lactone carbonyl group instead of alpha,beta-.
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