기본 정보
- CAS
509-20-6- 표준 SMILES
CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(O)[C@H]2[C@@H](O)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O- InChIKey
SQMGCPHFHQGPIF-JIOYIOPFSA-N- 분자식
- C25H41NO9
- 평균 분자량
- 499.6 g/mol
- 단동위원소 질량
- 499.27813189
개요
Aconine is a diterpene alkaloid with formula C25H41NO9 that is isolated from several Aconitum species. It has a role as a xenobiotic, a NF-kappaB inhibitor, a plant metabolite and a human urinary metabolite. It is a diterpene alkaloid, a tertiary alcohol, a secondary alcohol, a bridged compound, a pentol, an organic heteropolycyclic compound, a polyether and a tertiary amino compound. It derives from a hydride of an aconitane.
이름 및 식별자
- 우선 이름
- Aconine
- IUPAC
- (1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
- 영어명
- ACONINE
- 분자식
- C25H41NO9
- 분자량
- 499.6
이름 및 동의어
Aconine509-20-6JesaconineCHEBI:132639DTXSID501026571(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecane-4,5,7,8,14-pentol(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentolRefChem:552686DTXCID901765791(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecane-4,5,7,8,14-pentol11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecane-4,5,7,8,14-pentol11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
이름 더 보기
AconitysatACONINE USP/EP/BPAconine (Jesaconine)Aconine, 10 mM in DMSO20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13...
물성
구조 계산 물성
- XLogP
- -2.5
- 극성 표면적
- 141 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 878
물리화학적 성질
- 녹는점
- 129 · 129-131℃
- 끓는 점
- 590.79 °C · 590.79°C (rough estimate)
- 밀도
- 1.42 · 1.42
- 굴절률
- 1.6 · 1.6000 (estimate)
- 저장 조건
- -20 °C · -20°C Freezer
- 용해도
- 클로로포름 (약간 용해됨), DMSO (약간 용해됨)
- 산도 계수 (pKa)
- 9.52 · 9.52(at 25℃)
- 물리적 상태
- 고체
- 색상
- 황백색에서 연한 노란색
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H300+H330 (100%): Fatal if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation]
P260, P264, P270, P271, P284, P301+P316, P304+P340, P316, P320, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 2 (100%)
화학 및 산업
응용 분야
개요Aconine is an alkaloid originally isolated from Aconitum species and active metabolite of aconitine. It inhibits osteoclast differentiation of RANKL-stimulated RAW 264.7 cells and bone resorption in a pit formation assay in a concentration-dependent manner. Aconine also inhibits RANKL-induced activation of NF-κB and NFATc1 in RAW 264.7 cells. In vivo, aconine is toxic to mice when administered intravenously at a dose of 120 mg/kg. It induces flaccid paralysis and toxicity in rats with toxic dose (TD50) and LD50 values of 1.5 and 1.7 μmol per animal, respectively.
공급사100 곳
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上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
銘瑞集團有限公司17318633522 · [email protected]
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
成都曼思特生物科技有限公司18010516991 · [email protected]
上海纯优生物科技有限公司15921393123 18302135232 · [email protected]
成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]
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