[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-4-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-6-yl]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
기본 정보
- 표준 SMILES
COc1cc(/C=C/C(=O)Oc2cc3oc(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)cc(=O)c3c(O)c2[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O- InChIKey
JQQUFQDXUKPOLZ-ABQZIVPASA-N- 분자식
- C55H60O28
- 평균 분자량
- 1,169 g/mol
- 단동위원소 질량
- 1,168.32711128
개요
2-[4-(beta-D-Glucopyranosyloxy)phenyl]-5-hydroxy-6-[6-O-[2-O-(3,5-dimethoxy-4-hydroxycinnamoyl)-beta-D-glucopyranosyl]-beta-D-glucopyranosyl]-7-(3,5-dimethoxy-4-hydroxycinnamoyloxy)-4H-1-benzopyran-4-one has been reported in Sabia japonica and Eutrema japonicum with data available.
이름 및 식별자
- 우선 이름
- [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-4-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-6-yl]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
- IUPAC
- [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-4-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-6-yl]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
데이터베이스 식별자
- Nikkaji
- J2.189.556C
물성
구조 계산 물성
- XLogP
- 0.3
- 극성 표면적
- 425 Ų
- 수소 결합 공여자 수
- 13
- 수소 결합 수용자 수
- 28
- 회전 가능 결합 수
- 21
- 무거운 원자 수
- 83
- 형식 전하
- 0
- 복잡도
- 2,180
관련 반응
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