기본 정보
- CAS
529-78-2- 표준 SMILES
C=CCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2- InChIKey
ZVTFRRVBMAUIQW-QWHCGFSZSA-N- 분자식
- C15H20N2O
- 평균 분자량
- 244.33 g/mol
- 단동위원소 질량
- 244.15756327
개요
rhombifoline has been reported in Thermopsis lanceolata, Maackia amurensis, and other organisms with data available.
이름 및 식별자
- 우선 이름
- (1R,5S)-3-(3-Buten-1-yl)-1,2,3,4,5,6-hexahydro-1,5-methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one
- IUPAC
- (1R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
- 영어명
- 1,5-Methano-8H-pyrido(1,2-a)(1,4)diazocin-8-one, 3-(3-butenyl)-1,2,3,4 ,5,6-hexahydro-, (1R)-
- 분자식
- C15H20N2O
- 분자량
- 244.33
이름 및 동의어
Rhombifoline529-78-2(1R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-oneDTXSID501118132(1R,9S)-11-but-3-enyl-7,11-diazatricyclo(7.3.1.02,7)trideca-2,4-dien-6-one(1R,5S)-3-(3-Buten-1-yl)-1,2,3,4,5,6-hexahydro-1,5-methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one(1R,5S)-3-(3-Buten-1-yl)-1,2,3,4,5,6-hexahydro-1,5-methano-8H-pyrido[1,2-a][1,5]diazocin-8-oneRefChem:905711DTXCID501549696(1R,5S)-3-(But-3-en-1-yl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one(1r,5s)-3-(but-3-en-1-yl)-1,2,3,4,5,6-hexahydro-8h-1,5-methanopyrido[1,2-a][1,5]diazocin-8-oneorb1684259
이름 더 보기
RhombifolinRhombifoline, 10 mM in DMSO(1R)-3-(3-Butenyl)-1,2,3,4,5,6-hexahydro-1α,5α-methano-8H-pyrido[1,2-a][1,5]diazocin-8-one1,5-Methano-8H-pyrido(1,2-a)(1,4)diazocin-8-one, 3-(3-butenyl)-1,2,3,4 ,5,6-hexahydro-, (1R)-1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 3-(3-buten-1-yl)-1,2,3,4,5,6-hexahydro-, (1R,5S)-
CHEMBL1397610SCHEMBL29395971HY-N7649TNP00221TN2156AKOS040760677EBC-616819NCGC00017298-01
데이터베이스 식별자
- CAS
529-78-2- PubChem CID
- 92795
- DTXSID
DTXSID501118132- ChEMBL
CHEMBL1397610- Nikkaji
- J102.936C
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 23.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 18
- 형식 전하
- 0
- 복잡도
- 424
물리화학적 성질
- 끓는 점
- 120 °C · 120 °C(Press: 0.2 Torr)
- 밀도
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 9.45 · 9.45±0.20(Predicted)
- 물리적 상태
- Liquid
- 색상
- Light yellow to light brown
화학 및 산업
응용 분야
개요A minor alkaloid obtained from Thermopsis rhombifolia (Watt), Richards, the base was originally given the empirical formula ClsH2002N2, but subsequently changed to that given. It is strongly laevorotatory with [α]25D - 232.4° (c 2.13, EtOH) and yields crystalline salts including the hydrochloride, m.p. 256-8°C (dec.) which sublimes at l20°CjO.000l mm; the perchlorate, m.p. 243-5°C (dec.); platinichloride, m.p. 268° C and the picrate, m.p. 226°C (dec.).
상·하류 제품 정보
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