3'-하이드록시액세디니신
Methyl 15-ethylidene-12-[15-ethylidene-1-hydroxy-13-(hydroxymethyl)-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
기본 정보
- CAS
61551-77-7- 표준 SMILES
CC=C1CN2C3Cc4c(n(C)c5ccc(C6CC7C(=CC)CN(C)C(Cc8c6[nH]c6ccccc86)C7C(=O)OC)cc45)C2(O)CC1C3CO- InChIKey
NZQQNPWOZBAVEC-UHFFFAOYSA-N- 분자식
- C41H48N4O4
- 평균 분자량
- 660.8 g/mol
이름 및 식별자
- 우선 이름
- Methyl 15-ethylidene-12-[15-ethylidene-1-hydroxy-13-(hydroxymethyl)-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
- IUPAC
- methyl 15-ethylidene-12-[15-ethylidene-1-hydroxy-13-(hydroxymethyl)-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
- 현지명
- 3'-하이드록시액세디니신
- 영어명
- 3'-Hydroxyaccedinisine
- 분자식
- C41H48N4O4
- 분자량
- 660.86
이름 및 동의어
3'-하이드록시액세디니신Accedinine3'-Hydroxyaccedinisine3-(3,17-Dihydroxy-1-methylsarpagan-10-yl)vobasan-17-oic acid methyl ester3-(3α,17-Dihydroxy-1-methylsarpagane-10-yl)vobasan-17-oic acid methyl esterVobasan-17-oic acid, 3-(3,17-dihydroxy-1-methylsarpagan-10-yl)-, methyl ester
데이터베이스 식별자
- CAS
61551-77-7
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 94 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 49
- 형식 전하
- 0
- 복잡도
- 1,370
물리화학적 성질
- 밀도
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 13.44 · 13.44±0.40(Predicted)
화학 및 산업
응용 분야
개요A reinvestigation of the alkaloid content of Tabernaernontana accedens has resulted in the isolation of three new alkaloids, accedinine, accedinisine and N-demethyl_x0002_voacamine. Accedinine forms a colourless oil with no definite boiling point. It is laevorotatory having a specific rotation of [α]D20 - 81 ° (c 0.7, CHCI3). The ultraviolet spectrum in EtOH is indicative of indole bases with absorption maxima at 231, 286 and 293 nm. The dimeric structure given has been assigned primarily on the basis of the NMR spectrum.
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