Ergocristinine
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기본 정보
- CAS
511-07-9- 표준 SMILES
CC(C)[C@@]1(NC(=O)[C@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O- InChIKey
HEFIYUQVAZFDEE-NASJTFDLSA-N- 분자식
- C35H39N5O5
- 평균 분자량
- 609.7 g/mol
- 단동위원소 질량
- 609.29511936
개요
ergocristinine has been reported in Claviceps purpurea with data available.
이름 및 식별자
- 우선 이름
- Ergocristinine
- IUPAC
- (6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
- 영어명
- (8alpha)-5'alpha-benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione
- 분자식
- C35H39N5O5
- 분자량
- 609.72
이름 및 동의어
ErgocristinineIsoergocristine511-07-9UNII-LJ6FET17QUEINECS 208-119-1DTXSID60862080ERGOCRISTINE 8.ALPHA.-ISOMER(6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamideERGOCRISTINE 8.ALPHA.-ISOMER [MI]Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'alpha,8alpha)-(6aR,9S)-N-((1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo(7.3.0.02,6)dodecan-4-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo(4,3-fg)quinoline-9-carboxamideRefChem:137505
이름 더 보기
8a-isomer(8α)-12'-Hydroxy-2'-isopropyl-5'α-(phenylmethyl)ergotaman-3',6',18-trioneErgotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'α,8α)-(5'alpha,8alpha)-12'-Hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)ergotaman-3',6',18-trione
ERGOCRISTINE 8ALPHA-ISOMERDTXCID701323206ergocristine, (5'alpha,8alpha)-isomer208-119-1LJ6FET17QU(8alpha)-5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trioneErgocristininSCHEMBL455906
물성
구조 계산 물성보충 중
- XLogP
- 3
- 극성 표면적
- 118 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 45
- 형식 전하
- 0
- 복잡도
- 1,270
물리화학적 성질
- 녹는점
- 226 ℃ · 226℃ (decomposition) (ethanol )
- 끓는 점
- 655.69 °C · 655.69°C (rough estimate)
- 밀도
- 1.1839 · 1.1839 (rough estimate)
- 굴절률
- 1.721 · 1.7210 (estimate)
- 산도 계수 (pKa)
- 9.59 · 9.59±0.60(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, 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. 3 (100%)
안전 데이터
- ridadr
- 1544
- 포장분류
- III
- 위험 등급
- 6.1(b)
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationDrugs that act principally at one or more sites within the peripheral neuroeffector systems, the autonomic system, and motor nerve-skeletal system. (From Smith and Reynard, Textbook of Pharmacology, 1991, p75)
응용 분야
용도Isoergocristine is an ergot fungus alkaloid related to Ergocristine (E597450). It is a mycotoxin found in moldy food products.
관련 반응
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