기본 정보
- CAS
55387-45-6- 표준 SMILES
CC(=O)O[C@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@H]12)C(C)C- InChIKey
CYNVLFGDEQQUPE-LDWWEUSWSA-N- 분자식
- C29H30N4O7
- 평균 분자량
- 546.6 g/mol
- 단동위원소 질량
- 546.2114493
개요
tryptoquivaline has been reported in Cladosporium, Aspergillus fumigatus, and other organisms with data available.
이름 및 식별자
- 우선 이름
- Tryptoquivaline
- IUPAC
- [(1S)-1-[3-[(3'R,3aS,4S)-3-hydroxy-2,2-dimethyl-1,2'-dioxospiro[3aH-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate
- 현지명
- 트립토퀴발린
- 영어명
- tryptoquivaline
- 분자식
- C29H30N4O7
- 분자량
- 546.57
이름 및 동의어
Tryptoquivaline55387-45-6CW5S8OP3VO[(1S)-1-[3-[(3'R,3aS,4S)-3-hydroxy-2,2-dimethyl-1,2'-dioxospiro[3aH-imidazo[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',2'-dimethyl-, (2S,4R,9'aS)-((1S)-1-(3-((3'R,3aS,4S)-3-hydroxy-2,2-dimethyl-1,2'-dioxospiro(3aH-imidazo(1,2-a)indole-4,5'-oxolane)-3'-yl)-4-oxoquinazolin-2-yl)-2-methylpropyl) acetateRefChem:192368(9'R-(9' alpha(4S*(R*)),9'a beta))-4-(2-(1-(acetyloxy)-2-methylpropyl)-4-oxo-3(4H)-quinazolinyl)-1',3,4,9'a-tetrahydro-1'-hydroxy-2',2'-dimethylspiro(furan-2(5H),9'-(9H)imidazo(1,2-a) indole)-3',5(2'H)-dioneTRYPTOQUIVALINE ATRYPTOQUIVALINE CUNII-CW5S8OP3VOCHEMBL2386536
이름 더 보기
트립토퀴발린FUMITREMORGENC(4R,2S,9'aS)-4-[2-[(S)-1-Acetoxy-2-methylpropyl]-4-oxo-3(4H)-quinazolinyl]-1',3,4,9'a-tetrahydro-1'-hydroxy-2',2'-dimethylspiro[furan-2(5H),9'-[9H]imidazo[1,2-a]indole]-3',5(2'H)-dione
DTXSID90970728Q27275854(1S)-1-{3-[(2'S,4'R,9aS)-1-Hydroxy-2,2-dimethyl-3,5'-dioxo-1,2,3,9a-tetrahydrospiro[imidazo[1,2-a]indole-9,2'-oxolan]-4'-yl]-4-oxo-3,4-dihydroquinazolin-2-yl}-2-methylpropyl acetate(9'R-(9'alpha(4S*(R*)),9'abeta))-4-(2-(1-(Acetyloxy)-2-methylpropyl)-4-oxo-3(4H)-quinazolinyl)-1',3,4,9'a-tetrahydro-1'-hydroxy-2',2'-dimethylspiro(furan-2(5H),9'-(9H)imidazo(1,2-a) indole)-3',5(2'H)-dione(S)-1-(3-((2S,4R,9A'S)-1'-hydroxy-2',2'-dimethyl-3',5-dioxo-1',2',3',4,5,9a'-hexahydro-3H-spiro[furan-2,9'-imidazo[1,2-a]indol]-4-yl)-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl acetate1-[3-(1-Hydroxy-2,2-dimethyl-3,5'-dioxo-1,2,3,9a-tetrahydrospiro[imidazo[1,2-a]indole-9,2'-oxolan]-4'-yl)-4-oxo-3,4-dihydroquinazolin-2-yl]-2-methylpropyl acetateSPIRO(FURAN-2(5H),9'-(9H)IMIDAZO(1,2-A)INDOLE)-3',5(2'H)-DIONE, 4-(2-(1-(ACETYLOXY)-2-METHYLPROPYL)-4-OXO-3(4H)-QUINAZOLINYL)-1',3,4,9'A-TETRAHYDRO-1'-HYDROXY-2',2'-DIMETHYL-, (9'S-(9'.ALPHA.(4S*(R*)),9'A.BETA.))-
데이터베이스 식별자
- CAS
55387-45-6- PubChem CID
- 108075
- DTXSID
DTXSID90970728- ChEMBL
CHEMBL2386536- UNII
- CW5S8OP3VO
- Nikkaji
- J12.800G
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 129 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 40
- 형식 전하
- 0
- 복잡도
- 1,150
물리화학적 성질
- 끓는 점
- 783.124 · 783.124±70.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.476 · 1.476±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 10.168 · 10.168±0.60(predicted)
화학 및 산업
공급사1 곳
武汉丽合智造生物科技有限公司18971458902 · [email protected]
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