Nortryptoquivaline A
기본 정보
- CAS
60676-56-4- 표준 SMILES
CC(=O)O[C@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)[C@H](C)N(O)[C@H]12)C(C)C- InChIKey
HHNRKSWQUGTUBV-PEYHEJLLSA-N- 분자식
- C28H28N4O7
- 평균 분자량
- 532.5 g/mol
- 단동위원소 질량
- 532.19579924
개요
nortryptoquivaline A has been reported in Aspergillus fumigatus and Aspergillus clavatus with data available.
이름 및 식별자
- 우선 이름
- Nortryptoquivaline A
- IUPAC
- [(1S)-1-[3-[(2S,3'R,3aS,4S)-3-hydroxy-2-methyl-1,2'-dioxospiro[2,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate
- 영어명
- Spiro[furan-2(5H),9'-[9H]imidazo[1,2-a]indole]-3',5(2'H)-dione, 4-[2-[(1S)-1-(acetyloxy)-2-methylpropyl]-4-oxo-3(4H)-quinazolinyl]-1',3,4,9'a-tetrahydro-1'-hydroxy-2'-methyl-, (2S,2'S,4R,9'aS)-
- 분자식
- C28H28N4O7
- 분자량
- 532.54
이름 및 동의어
Tryptoquivaline DNortryptoquivaline A60676-56-42'-Demethyltryptoquivaline1WPL6Q0VLJNSC-292204[(1S)-1-[3-[(2S,3'R,3aS,4S)-3-hydroxy-2-methyl-1,2'-dioxospiro[2,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetateSpiro(furan-2(5H),9'-(9H)imidazo(1,2-a)indole)-3',5(2'H)-dione, 4-(2-((1S)-1-(acetyloxy)-2-methylpropyl)-4-oxo-3(4H)-quinazolinyl)-1',3,4,9'a-tetrahydro-1'-hydroxy-2'-methyl-, (2S,2'S,4R,9'aS)-((1S)-1-(3-((2S,3'R,3aS,4S)-3-hydroxy-2-methyl-1,2'-dioxospiro(2,3a-dihydroimidazo(1,2-a)indole-4,5'-oxolane)-3'-yl)-4-oxoquinazolin-2-yl)-2-methylpropyl) acetate(1S)-1-(3-((2S,4'r,9S,9as)-1-hydroxy-2-methyl-3,5'-dioxo-1,2,3,9a-tetrahydrospiro(imidazo(1,2-a)indole-9,2'-oxolane)-4'-yl)-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl acetic acid(1S)-1-{3-[(2S,4'r,9S,9as)-1-hydroxy-2-methyl-3,5'-dioxo-1,2,3,9a-tetrahydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-4'-yl]-4-oxo-3,4-dihydroquinazolin-2-yl}-2-methylpropyl acetic acidRefChem:166723
물성
구조 계산 물성
- XLogP
- 2.6
- 극성 표면적
- 129 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 39
- 형식 전하
- 0
- 복잡도
- 1,110
물리화학적 성질
- 끓는 점
- 790.4 · 790.4±70.0 °C(Predicted)
- 밀도
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C
- 용해도
- DMSO: SolubleMethanol: Soluble
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 10.15 · 10.15±0.60(Predicted)
관련 반응
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