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(+)-Boldine

HCID 10154
노트반응
기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
476-70-0
표준 SMILES
COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CCN1C
InChIKey
LZJRNLRASBVRRX-ZDUSSCGKSA-N
분자식
C19H21NO4
평균 분자량
327.4 g/mol
단동위원소 질량
327.14705815

이름 및 식별자

우선 이름
(+)-Boldine
IUPAC
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol
영어명
Boldine
분자식
C19H21NO4
분자량
327.37

이름 및 동의어

Boldine476-70-0(S)-Boldine(+)-Boldine1,10-Dimethoxy-2,9-dihydroxyaporphineDTXSID408833948I91GE27694H-Dibenzo(de,g)quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (6aS)-4H-Dibenzo[de,g]quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (6aS)-NSC-65689RefChem:30175DTXCID801022928
이름 더 보기
(s)-ylBOLDINE(RG)Boldine CRS(+)-(s)-boldineex Peumus boldus
207-509-9UniboldinaBoldinBoldine chloroformNSC 65689Boldine (Standard)(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diolMFCD00135040

데이터베이스 식별자

CAS
476-70-0
PubChem CID
10154
DTXSID
DTXSID40883394
ChEMBL
CHEMBL388342
ChEBI
CHEBI:3148
UNII
8I91GE2769
EC Number
207-509-9
Nikkaji
J312.540H

물성

구조 계산 물성

XLogP
2.7
극성 표면적
62.2 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
5
회전 가능 결합 수
2
무거운 원자 수
24
형식 전하
0
복잡도
461

실험 및 물리화학적 성질

Collision Cross Section · 2건

163.55 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];176.61 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];170.12 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];177.08 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

179.2 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점
162 · 162-164 °C
끓는 점
465.27 °C · 465.27°C (rough estimate)
밀도
1.2223 · 1.2223 (rough estimate)
굴절률
1.5 · 1.5000 (estimate)
저장 조건
2 · 2-8°C
용해도
Acetonitrile (Slightly), Ethyl Acetate (Slightly, Heated), Methanol (Slightly)
물리적 상태
Solid
산도 계수 (pKa)
9.75 · 9.75±0.20(Predicted)
색상
노란색에서 진한 갈색까지
Merck
13 · 13,1316
BRN
94036 · 94036
주요 응용
음식 및 음료법의학 및 독성학수의사

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 5건

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 42 reports by companies from 4 notifications to the ECHA C&L Inventory.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
CE0750000
ridadr
1544
HS 번호
29399990
risk_code
22-36/37/38
hazard_code
Xn
safety_code
1-20-24/25-45-36-26
포장분류
III
위험 등급
6.1(b)
Hazard Classifications
Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스
11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 3건

Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.

Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.

Drugs that interrupt transmission at the skeletal neuromuscular junction by causing sustained depolarization of the motor end plate. These agents are primarily used as adjuvants in surgical anesthesia to cause skeletal muscle relaxation.

용도 및 제조

General Manufacturing Information4H-Dibenzo[de,g]quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (6aS)-: INACTIVE
응용 분야 · 1건

용도boldine is attributed with strong anti-oxidant properties. It has also demonstrated an ability to protect against uVB rays. Boldine is a constituent of the boldo plant (Peumus boldus Mol.) native to Chile, and is found in the plant’s leaves and bark.

공급사100 곳

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
銘瑞集團有限公司17318633522 · [email protected]
成都超九八生物科技有限公司

관련 반응

2건
반응 기록 만들기
HRID 233821 반응식
HRID 233821반응물로uspto-grants-1997_01
HRID 233822 반응식
HRID 233822반응물로uspto-grants-1997_01

화합물 노트

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InChI
1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1
InChIKey
LZJRNLRASBVRRX-ZDUSSCGKSA-N
SMILES
COc1cc-2c(CC3N(C)CCc4cc(O)c(OC)c-2c34)cc1O
LogP
0.837 · 0.837 (est)
EPA
4 H-Dibenzo[de,g]quinoline-2,9-diol, · 4H-Dibenzo[de,g]quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (6aS)- (476-70-0)
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