기본 정보
- 표준 SMILES
CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13- InChIKey
CMKFQVZJOWHHDV-NQZBTDCJSA-N- 분자식
- C21H24N2O2
- 평균 분자량
- 336.4 g/mol
- 단동위원소 질량
- 336.18377801
개요
Catharanthine is an organic heteropentacyclic compound and monoterpenoid indole alkaloid produced by the medicinal plant Catharanthus roseus via strictosidine. It is a methyl ester, a bridged compound, an organic heteropentacyclic compound, an alkaloid ester, a tertiary amino compound and a monoterpenoid indole alkaloid. It is a conjugate base of a catharanthine(1+).
이름 및 식별자
- 우선 이름
- (+)-Catharanthine
- IUPAC
- methyl (1R,15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate
이름 및 동의어
Catharanthine2468-21-5(+)-CatharanthineWT0YJV846J(+)-3,4-DidehydrocoronaridineCHEBI:3469DTXSID80947621methyl (1R,15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylatemethyl (1R,15R,18R)-17-ethyl-3,13-diazapentacyclo(13.3.1.02,10.04,9.013,18)nonadeca-2(10),4,6,8,16-pentaene-1-carboxylateRefChem:574901DTXCID401527514219-586-6
이름 더 보기
Catharanthine BaseMFCD01753356CHEMBL2163793Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (2alpha,5beta,6alpha,18beta)-Catharanthine, (+)-(6R,6aR,9R,11R)-Methyl 7-ethyl-6,6a,9,10,12,13-hexahydro-5H-6,9-methanopyrido[1',2':1,2]azepino[4,5-b]indole-6-carboxylateUNII-WT0YJV846JEINECS 219-586-6
데이터베이스 식별자
- CAS
2468-21-5- PubChem CID
- 5458190
- DTXSID
DTXSID80947621- ChEMBL
CHEMBL2163793- ChEBI
CHEBI:3469- UNII
- WT0YJV846J
- EC Number
- 219-586-6
- Nikkaji
- J15.154H、J2.996.318E
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 45.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 603
실험 및 물리화학적 성질
LogP3.45
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
관련 반응
7건
연결된 노트
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