기본 정보
- CAS
1245-00-7- 표준 SMILES
C=C[C@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[C@H](CO)C(=O)OC- InChIKey
JGKCGXVOATXMRM-UHEFJODHSA-N- 분자식
- C21H26N2O3
- 평균 분자량
- 354.4 g/mol
- 단동위원소 질량
- 354.1943427
개요
methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate has been reported in Rauvolfia afra, Alstonia angustifolia, and Strychnos pungens with data available.
이름 및 식별자
- 우선 이름
- methyl (2R)-2-((2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo(2,3-a)quinolizin-2-yl)-3-hydroxypropanoate
- IUPAC
- methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate
- 영어명
- (16R)-18,19-Didehydro-17-hydroxycorynan-16-carboxylic acid methyl ester
- 분자식
- C21H26N2O3
- 분자량
- 354.44
이름 및 동의어
methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoatemethyl (2R)-2-((2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo(2,3-a)quinolizin-2-yl)-3-hydroxypropanoateRefChem:1089185Sitsirikine1245-00-716R-sitsirikine(16R)-18,19-Didehydro-17-hydroxycorynan-16-carboxylic acid methyl esterMethyl (R)-3-hydroxy-2-((2S,3R,12bS)-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)propanoatesitsirikinorb1689980SCHEMBL30730970HY-N1236
이름 더 보기
Methyl (2R)-2-[(2S,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate(16R)-18,19-Didehydro-17-hydroxy-17,18-secoyohimban-16-carboxylic acid methyl esterIndolo[2,3-a]quinolizine-2-acetic acid, 3-ethenyl-1,2,3,4,6,7,12,12b-octahydro-α-(hydroxymethyl)-, methyl ester, (αR,2S,3R,12bS)-
AKOS040758596FS-7824DA-67614CS-0016637
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 65.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 539
물리화학적 성질
- 녹는점
- 239 · 239-241℃ (Decomposition)
- 끓는 점
- 545.4 · 545.4±50.0 °C(Predicted)
- 밀도
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 14.3 · 14.30±0.10(Predicted)
화학 및 산업
응용 분야
개요One of the numerous alkaloids isolated from Vinca species, this base occurs in V. rosea L. and forms colourless crystals from MeOH. It is laevorotatory with[α]26D - 58° (MeOH) and when crystallized from Me2CO forms crystals containing solvent of crystallization, m.p. 181°C. The ultraviolet spectrum in MeOH has absorption maxima at 226, 282 and 290 mf.1. The alkaloid contains a primary alcoholic group and an imino group and yields the hemisulphate, m.p. 239- 241°C (dec.); the picrate, m.p. 226-8°C (dec.) and the O-acetate, m.p. 198°C;[α]26D- 26° (MeOH).
공급사25 곳
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