기본 정보
- CAS
62861-08-9- 표준 SMILES
COC(=O)C1=C2Nc3ccccc3[C@]23CCN2C[C@@H](C)[C@@H](O)C[C@H](C1)[C@@H]23- InChIKey
LHNRZSVXQWMCJY-JAGIDWHDSA-N- 분자식
- C21H26N2O3
- 평균 분자량
- 354.4 g/mol
이름 및 식별자
- 우선 이름
- methyl (1S,12S,14S,15R,20R)-14-hydroxy-15-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
- IUPAC
- methyl (1S,12S,14S,15R,20R)-14-hydroxy-15-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
- 영어명
- (5β,12S,19β)-2,3-Didehydro-7β-hydroxy-8β-methyl-8a-homo-20,21-dinoraspidospermidine-3-carboxylic acid methyl ester
- 분자식
- C21H26N2O3
- 분자량
- 354.44
이름 및 동의어
Iboxyphylline2,3-Didehydro-7β-hydroxy-8β-methyl-8a-homo-20,21-dinoraspidospermidine-3-carboxylic acid methyl ester(5β,12S,19β)-2,3-Didehydro-7β-hydroxy-8β-methyl-8a-homo-20,21-dinoraspidospermidine-3-carboxylic acid methyl esterIndolo[2,3-i]pyrrolo[3,2,1-jk][1]benzazepine-6-carboxylic acid, 1,2,3,4,4a,5,7,12,13,14a-decahydro-3-hydroxy-2-methyl-, methyl ester, (2R,3S,4aS,11bS,14aR)- (9CI)
데이터베이스 식별자
- CAS
62861-08-9- Nikkaji
- J18.275C
물성
구조 계산 물성
- XLogP
- 2.6
- 극성 표면적
- 61.8 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 647
물리화학적 성질
- 녹는점
- 245 °C · 245°C
- 끓는 점
- 533.4 · 533.4±50.0 °C(Predicted)
- 밀도
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 14.82 · 14.82±0.60(Predicted)
화학 및 산업
응용 분야
개요The leaves of Tabernanthe iboga and T. subsessilis yield this alkaloid which occurs with ibophyllidine (q.v.). When crystallized from Me2CO it yields colourless monoclinic crystals. The base has a specific rotation of [α]D + 444° (c 1.0, CHCl3) and gives an ultraviolet spectrum in EtOH with absorption maxima at 227, 295 and 328 nm. Iboxyphylline has been characterized as the O-acetate with m.p. 167°C and a specific rotation of [α]D + 466° (c 1.0, CHCI3). The structure given above has been confirmed by X-ray crystallography. The crystals are monoclinic with space group P2 1 and a = 9.7642, b = 12.4493 and c = 8.1182 A with Z = 2.
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