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Huagongshe 오픈 프로젝트:[email protected]AI 접속: llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.7.8
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디하이드로모노크로탈린

(3R,4R,5R,13aR)-4,5,8,12,13,13a-Hexahydro-4,5-dihydroxy-3,4,5-trimethyl-2H-(1,6)dioxacycloundecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione

HCID 104764
노트반응
기본 정보개요이름 및 식별자물성화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
23291-96-5
표준 SMILES
C[C@H]1C(=O)O[C@@H]2CCn3ccc(c32)COC(=O)[C@](C)(O)[C@]1(C)O
InChIKey
ZONSVLURFASOJK-LLAGZRPASA-N
분자식
C16H21NO6
평균 분자량
323.34 g/mol
단동위원소 질량
323.13688739

개요

RN given refers to (13alpha,14alpha)-isomer

이름 및 식별자

우선 이름
(3R,4R,5R,13aR)-4,5,8,12,13,13a-Hexahydro-4,5-dihydroxy-3,4,5-trimethyl-2H-(1,6)dioxacycloundecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione
IUPAC
(1R,4R,5R,6R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadeca-10(16),11-diene-3,7-dione
현지명
디하이드로모노크로탈린
영어명
DEHYDROMONOCROTALINE
분자식
C16H21NO6
분자량
323.34

이름 및 동의어

Dehydromonocrotaline23291-96-5Monocrotaline pyrroleMonocrotaline, 3,8-didehydro-1HW8C6SVG7DTXSID80177860RefChem:906037DTXCID40100351(3R,4R,5R,13aR)-4,5,8,12,13,13a-Hexahydro-4,5-dihydroxy-3,4,5-trimethyl-2H-(1,6)dioxacycloundecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione3,8-DidehydromonocrotalineDehydro Monocrotaline, 90%Dehydro Monocrotaline
이름 더 보기
디하이드로모노크로탈린(13R,14R)-3,8-Didehydro-14,19-dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione20-Norcrotalanan-11,15-dione, 3,8-didehydro-14,19-dihydro-12,13-dihydroxy-, (13-alpha,14-alpha)-2H-(,6)Dioxacyclounlecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione, 4,5,8,12,13,13A-hexahydro-4,5-dihydroxy-3,4,5-trimethyl-, (3R,4R,5R,13ar)-2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, 4,5,8,12,13,13a-hexahydro-4,5-dihydroxy-3,4,5-trimethyl-, (3R,4R,5R,13aR)-
(3r,4r,5r,13ar)-4,5-dihydroxy-3,4,5-trimethyl-4,5,8,12,13,13a-hexahydro-2h-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3h)-dioneMonocrotaline pyrrole metabolite(1R,4R,5R,6R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadeca-10(16),11-diene-3,7-dioneZONSVLURFASOJK-LLAGZRPASA-N20-Norcrotalanan-11,15-dione, 3,8-didehydro-14,19-dihydro-12,13-dihydroxy-, (13.alpha.,14.alpha.)-UNII-1HW8C6SVG72H-(,6)Dioxacyclounlecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione, 4,5,8,12,13,13a-hexahydro-4,5-dihydroxy-3,4,5-trimethyl-, (3R-(3R*,4R*,5R*,13aR*))-orb2943110

물성

구조 계산 물성

XLogP
-0.4
극성 표면적
98 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
6
회전 가능 결합 수
0
무거운 원자 수
23
형식 전하
0
복잡도
525

물리화학적 성질

녹는점
30 · 30-33°C
끓는 점
461.82 °C · 461.82°C (rough estimate)
밀도
1.1728 · 1.1728 (rough estimate)
굴절률
1.55 · 1.5500 (estimate)
저장 조건
-86 °C · -86°C Freezer, Under Inert Atmosphere
용해도
클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태
고체
산도 계수 (pKa)
12.22 · 12.22±0.60(Predicted)
색상
흰색에서 밝은 회색까지
안정성
수분 및 온도에 민감함

화학적 성질

Beige Solid

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 2건

Highly reactive chemicals that introduce alkyl radicals into biologically active molecules and thereby prevent their proper functioning. Many are used as antineoplastic agents, but most are very toxic, with carcinogenic, mutagenic, teratogenic, and immunosuppressant actions. They have also been used as components in poison gases.

Reagents with two reactive groups, usually at opposite ends of the molecule, that are capable of reacting with and thereby forming bridges between side chains of amino acids in proteins; the locations of naturally reactive areas within proteins can thereby be identified; may also be used for other macromolecules, like glycoproteins, nucleic acids, or other.

응용 분야

용도A metabolite of the potent hepatotoxin Monocrotaline.

공급사10 곳

湖北万得化工有限公司15377098680 15377098680 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
艾吉析科技(上海)有限公司17717235263 17717235263 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]

관련 반응

1건
반응 기록 만들기
HRID 2173747 반응식
HRID 2173747생성물로uspto-grants-2015_06

화합물 노트

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이 페이지에서기본 정보개요이름 및 식별자물성화학 및 산업관련 반응화합물 노트

데이터베이스 식별자

CAS
23291-96-5
PubChem CID
104764
DTXSID
DTXSID80177860
UNII
1HW8C6SVG7
Nikkaji
J54.265B
上海贝万塔生物科技有限公司
021-67187366 19901745723 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
TLC梯尔希(南京)药物研发有限公司18012923235 · [email protected]