기본 정보
- CAS
85447-27-4- 표준 SMILES
C/C=C(\C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12- InChIKey
CWWDVANTGWQWKM-CJARLIFWSA-N- 분자식
- C29H41ClO10
- 평균 분자량
- 585.1 g/mol
- 단동위원소 질량
- 584.2388252
개요
Ajugamarin A1 chlorohydrin is a diol, an organochlorine compound, a carbobicyclic compound, an acetate ester, a diterpene lactone and a butenolide. It has a role as a neuroprotective agent and a plant metabolite.
이름 및 식별자
- 우선 이름
- Ajugamarin A1 Chlorohydrin
- IUPAC
- [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-4-(chloromethyl)-4-hydroxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate
- 현지명
- 아주가마린클로로히드린
- 영어명
- Ajugamarin chlorohydrin
- 분자식
- C29H41ClO10
- 분자량
- 585.08
이름 및 동의어
Ajugamarin A1 ChlorohydrinCHEBI:69866[(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-4-(chloromethyl)-4-hydroxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate(1R,4R,4aR,5S,7R,8S,8aR)-5-(acetyloxy)-4a-[(acetyloxy)methyl]-4-(chloromethyl)-4-hydroxy-8-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-7,8-dimethyldecahydronaphthalen-1-yl (2E)-2-methylbut-2-enoate((1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-4-(chloromethyl)-4-hydroxy-8-((2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl)-7,8-dimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl) (E)-2-methylbut-2-enoate(1R,4R,4aR,5S,7R,8S,8aR)-5-(acetyloxy)-4a-((acetyloxy)methyl)-4-(chloromethyl)-4-hydroxy-8-((2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl)-7,8-dimethyldecahydronaphthalen-1-yl (2E)-2-methylbut-2-enoateRefChem:110339CHEMBL1813855Q27138207아주가마린클로로히드린Ajugamarin chlorohydrin6alpha,19-Diacetoxy-4alpha-hydroxy-1beta-tigloyloxy-neo-clerod-12-en-15-oic acid methyl ester 16-aldehyde
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 146 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 40
- 형식 전하
- 0
- 복잡도
- 1,080
물리화학적 성질
- 끓는 점
- 687.426 · 687.426±55.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.288 · 1.288±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 12.703 · 12.703±0.70(predicted)
화학 및 산업
공급사11 곳
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
武汉天植生物技术有限公司18607101326 15172504745 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海澄绍生物科技有限公司021-61847300 13341622919 · [email protected]
浙江联硕生物科技有限公司18616526224 · [email protected]
上海莫奇生物科技有限公司13341702378 · [email protected]
北京谱析科技有限公司400-808-7372 13161114455 · [email protected]
上海抚生实业有限公司021-52961053 13524666654 · [email protected]
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