기본 정보
- CAS
33116-33-5- 표준 SMILES
COc1cc(C(=O)OC2CC34CCNC35CC(OC5(OC)C2O)c2cc3c(cc24)OCO3)ccc1O- InChIKey
BTDVYOKUHWMJJD-UHFFFAOYSA-N- 분자식
- C26H27NO9
- 평균 분자량
- 497.5 g/mol
- 단동위원소 질량
- 497.16858144
이름 및 식별자
- 우선 이름
- Stephavanine
- IUPAC
- (15-hydroxy-14-methoxy-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2,4(8),9-trien-16-yl) 4-hydroxy-3-methoxybenzoate
- 영어명
- 8β,10β-Epoxy-8-methoxy-2,3-[methylenebis(oxy)]hasubanan-6β,7β-diol 6-(4-hydroxy-3-methoxybenzoate)
- 분자식
- C26H27NO9
- 분자량
- 497.49
이름 및 동의어
STEPHAVANINE33116-33-5DTXSID20329583RefChem:185569DTXCID40280682NSC135026(15-hydroxy-14-methoxy-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2,4(8),9-trien-16-yl) 4-hydroxy-3-methoxybenzoateCHEMBL1992988IBA11633AKOS032948175NSC-1350268beta,10beta-Epoxy-8-methoxy-2,3-[methylenebis(oxy)]hasubanan-6beta,7beta-diol 6-(4-hydroxy-3-methoxybenzoate)
이름 더 보기
NSC 1350268β,10β-Epoxy-8-methoxy-2,3-[methylenebis(oxy)]hasubanan-6β,7β-diol 6-(4-hydroxy-3-methoxybenzoate)Hasubanan-6,7-diol, 8,10-epoxy-8-methoxy-2,3-[methylenebis(oxy)]-, 6-(4-hydroxy-3-methoxybenzoate), (6β,7β,8β,10β)- (9CI)
DA-78042[hydroxy(methoxy)[?]yl] 4-hydroxy-3-methoxy-benzoate(15-hydroxy-14-methoxy-5,7,21-trioxa-20-azahexacyclo[11.4.3.1^{11,14.0^{1,13.0^{2,10.0^{4,8]henicosa-2,4(8),9-trien-16-yl) 4-hydroxy-3-methoxybenzoate3-Hydroxy-4-methoxy-1,2,3,4,5,6-hexahydro-4a,11b-(epiminoethano)-4,6-epoxyphenanthro[2,3-d][1,3]dioxol-2-yl 4-hydroxy-3-methoxybenzoate3-Hydroxy-4-methoxy-1,2,3,4,5,6-hexahydro-9H-4a,11b-(epiminoethano)-4,6-epoxyphenanthro[2,3-d][1,3]dioxol-2-yl 4-hydroxy-3-methoxybenzoate
데이터베이스 식별자
- CAS
33116-33-5- PubChem CID
- 421509
- DTXSID
DTXSID20329583- ChEMBL
CHEMBL1992988
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 125 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 36
- 형식 전하
- 0
- 복잡도
- 905
물리화학적 성질
- 녹는점
- 229 · 229-2300 C
- 끓는 점
- 702.1 · 702.1±60.0 °C(Predicted)
- 밀도
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- 용해도
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 8.15 · 8.15±0.20(Predicted)
화학 및 산업
응용 분야
개요A further Stephania alkaloid, this base occurs in the rhizomes of S. abyssinica Walp. It has [α]32D + 30° (c 0.90, pyridine) and gives a series if crystalline salts including the hydrochloride, m.p. 2l7-8°C; hydrobromide, m.p. 191-2°C (dec.) and the tria cetyl derivative, m.p. 189-190°C. On hydrolysis, the alkaloid yields 3-methoxy-4-hydroxybenzoic acid.
공급사24 곳
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