기본 정보
- CAS
93413-04-8- 표준 SMILES
CC(C)C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O- InChIKey
MGMRIOLWEROPJY-FPACPZPDSA-N- 분자식
- C31H29N5O4
- 평균 분자량
- 535.6 g/mol
- 단동위원소 질량
- 535.22195442
개요
asperlicin has been reported in Aspergillus alliaceus with data available.
이름 및 식별자
- 우선 이름
- (7S)-6,7-Dihydro-7-(((2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-(2-methylpropyl)-3-oxo-1H-imidazo(1,2-a)indol-9-yl)methyl)quinazolino(3,2-a)(1,4)benzodiazepine-5,13-dione
- IUPAC
- (7S)-7-[[(2S,3aS,4S)-4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
- 현지명
- 아스페리신
- 영어명
- Asperlicin
- 분자식
- C31H29N5O4
- 분자량
- 535.59
이름 및 동의어
asperlicin93413-04-8U0MJE9LRXV(7S)-7-[[(2S,3aS,4S)-4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione(S-(2alpha,9beta,9(R*),9alpha,beta))-6,7-Dihydro-7-((2,3,9,9a-tetrahydro-9-hydroxy-2-(2-methylpropyl)-3-oxo-1H-imidazo(1,2-a)indol-9-yl)methyl)quinazolino(3,2-a)(1,4)benzodiazepine-5,13-dioneDTXSID20918456Quinazolino(3,2-a)(1,4)benzodiazepine-5,13-dione, 6,7-dihydro-7-((2,3,9,9a-tetrahydro-9-hydroxy-2-(2-methylpropyl)-3-oxo-1H-imidazo(1,2-a)indol-9-yl)methyl)-, (2S-(2alpha,9beta,9(R*),9abeta))-(7S)-6,7-DIHYDRO-7-(((2S,9S,9AS)-2,3,9,9A-TETRAHYDRO-9-HYDROXY-2-(2-METHYLPROPYL)-3-OXO-1H-IMIDAZO(1,2-A)INDOL-9-YL)METHYL)QUINAZOLINO(3,2-A)(1,4)BENZODIAZEPINE-5,13-DIONE(7S)-7-(((2S,3aS,4S)-4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo(1,2-a)indol-4-yl)methyl)-6,7-dihydroquinazolino(3,2-a)(1,4)benzodiazepine-5,13-dioneRefChem:114956DTXCID901511546(7S)-7-(((2S,4S)-4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo(1,2-a)indol-4-yl)methyl)-6,7-dihydroquinazolino(3,2-a)(1,4)benzodiazepine-5,13-dione
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 114 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 40
- 형식 전하
- 0
- 복잡도
- 1,090
물리화학적 성질
- 녹는점
- 211 · 211-213°
- 밀도
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 11.65 · 11.65±0.40(Predicted)
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationChemical substances which inhibit the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites.
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