기본 정보
- CAS
427-01-0- 표준 SMILES
C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@H]1[C@@H](C(=O)OC)[C@@H]1OC[C@H]2[C@H]3C[C@@H]4N(CC[C@@]45c4ccccc4N1[C@@H]25)C[C@H]3CC- InChIKey
ISDWYSGTYITCHG-FDOUXRQQSA-N- 분자식
- C40H48N4O3
- 평균 분자량
- 632.8 g/mol
- 단동위원소 질량
- 632.37264141
개요
geissospermine has been reported in Geissospermum laeve with data available.
이름 및 식별자
- 우선 이름
- Geissospermine
- IUPAC
- methyl (2R)-2-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-2-[(1R,9S,12S,13S,14S,19S,21S)-14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl]acetate
- 영어명
- (16R,19E)-19,20-Didehydro-16-[(10β,13β,21S)-23-deoxy-21,22-dihydro-11-oxa-12,24-secostrychinidin-10-yl]corynan-17-oic acid methyl ester
- 분자식
- C40H48N4O3
- 분자량
- 632.84
이름 및 동의어
Geissospermine8QA0HO25M6427-01-0DTXSID201317369CHEBI:27776RefChem:922141DTXCID301747185methyl (2R)-((3aR,9S,11aS,11bS,12S,13aS,14S)-14-ethyl-2,3,11a,12,13,13a-hexahydro-11H,11bH-1,12-ethano(1,3)oxazino(3,4,5-lm)pyrrolo(2,3-d)carbazol-9-yl)((2R,3E,12bS)-3-ethylidene-1,2,3,4,6,7,12,12b-octahydroindolo(2,3-a)quinolizin-2-yl)acetatemethyl (2R)-2-((2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo(2,3-a)quinolizin-2-yl)-2-((1R,9S,12S,13S,14S,19S,21S)-14-ethyl-10-oxa-8,16-diazahexacyclo(11.5.2.11,8.02,7.016,19.012,21)henicosa-2,4,6-trien-9-yl)acetateGEISSOSPERMINE [MI]UNII-8QA0HO25M6BRN 0076217
이름 더 보기
(16R,19E)-19,20-Didehydro-16-[(10β,13β,21S)-23-deoxy-21,22-dihydro-11-oxa-12,24-secostrychinidin-10-yl]corynan-17-oic acid methyl ester12H-1,12-Ethano-9H,11H-[1,3]oxazino[3,4,5-lm]pyrrolo[2,3-d]carbazole-9-acetic acid, 14-ethyl-α-[(2S,3E,12bS)-3-ethylidene-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2,3,11a,11b,13,13a-hexahydro-, methyl ester, (αR,1S,3aR,9S,11aS,11bS,12S,13aS,14S)-
물성
구조 계산 물성
- XLogP
- 5.8
- 극성 표면적
- 61 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 47
- 형식 전하
- 0
- 복잡도
- 1,270
물리화학적 성질
- 녹는점
- 213 · 213-214° (dec)
- 끓는 점
- 668.25 °C · 668.25°C (rough estimate)
- 밀도
- 1.086 · 1.0860 (rough estimate)
- 굴절률
- 1.6 · 1.6000 (estimate)
- 산도 계수 (pKa)
- 18.07 · 18.07±0.40(Predicted)
화학 및 산업
추가 설명
정의ChEBI: A indole alkaloid comprising two indole-derived polycyclic moieties joined by a cyclic ether linkage.
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