(7aR,12aR)-2,3,7a,12a-Tetrahydro-10-hydroxy-13-methoxy-alpha,alpha,3,3-tetramethyl-1H,7H-benzofuro(3,2-c)pyrano(3,2-g)(1)benzopyran-9-propanol
基本情報
- CAS
1346768-08-8- 標準SMILES
COc1c2c(cc3c1[C@@H]1Oc4cc(O)c(CCC(C)(C)O)cc4[C@@H]1CO3)OC(C)(C)CC2- InChIKey
HNUJQUYWDAIHPF-BXKMTCNYSA-N- 分子式
- C26H32O6
- 平均分子量
- 440.5 g/mol
- 単同位体質量
- 440.21988874
概要
Glycycarpan is a member of the class of pterocarpan that is a cis-pterocarpan substituted by a hydroxy group at position 9, a 3-hydroxy-3-methylbutyl group at position 8, a methoxy group at position 1 and a dimethylpyran ring fused across positions 2 and 3. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a member of pterocarpans, a member of phenols and an aromatic ether.
名称と識別子
- 優先名称
- (7aR,12aR)-2,3,7a,12a-Tetrahydro-10-hydroxy-13-methoxy-alpha,alpha,3,3-tetramethyl-1H,7H-benzofuro(3,2-c)pyrano(3,2-g)(1)benzopyran-9-propanol
- IUPAC
- (2R,10R)-7-(3-hydroxy-3-methylbutyl)-21-methoxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,20-hexaen-6-ol
名称と別名
GlycycarpanWHP2V35GJ61346768-08-8CHEBI:69090DTXSID601101964(7aR,12aR)-2,3,7a,12a-Tetrahydro-10-hydroxy-13-methoxy-alpha,alpha,3,3-tetramethyl-1H,7H-benzofuro(3,2-C)pyrano(3,2-g)(1)benzopyran-9-propanolRefChem:37231DTXCID301533653(2R,10R)-7-(3-hydroxy-3-methylbutyl)-21-methoxy-17,17-dimethyl-3,12,16-trioxapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-1(13),4(9),5,7,14,20-hexaen-6-ol9-Hydroxy-1-methoxy-8-(3-hydroxy-3-methylbutyl)-6,6-dimethyl-4,5-dihydro-(6H)-pyrano(2,3:3,2)-pterocarpanUNII-WHP2V35GJ6Q27137431
名称をさらに表示
(7AR,12AR)-2,3,7A,12A-TETRAHYDRO-10-HYDROXY-13-METHOXY-.ALPHA.,.ALPHA.,3,3-TETRAMETHYL-1H,7H-BENZOFURO(3,2-C)PYRANO(3,2-G)(1)BENZOPYRAN-9-PROPANOL(7aR,12aR)-2,3,7a,12a-Tetrahydro-10-hydroxy-13-methoxy-I+/-,I+/-,3,3-tetramethyl-1H,7H-benzofuro[3,2-c]pyrano[3,2-g][1]benzopyran-9-propanol(7aR,12aR)-9-(3-hydroxy-3-methylbutyl)-13-methoxy-3,3-dimethyl-2,3,7a,12a-tetrahydro-1H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromen-10-ol1H,7H-BENZOFURO(3,2-C)PYRANO(3,2-G)(1)BENZOPYRAN-9-PROPANOL, 2,3,7A,12A-TETRAHYDRO-10-HYDROXY-13-METHOXY-.ALPHA.,.ALPHA.,3,3-TETRAMETHYL-, (7AR,12AR)-1H,7H-Benzofuro(3,2-C)pyrano(3,2-g)(1)benzopyran-9-propanol, 2,3,7a,12a-tetrahydro-10-hydroxy-13-methoxy-alpha,alpha,3,3-tetramethyl-, (7aR,12aR)-9-hydroxy-1-methoxy-8-(3-hydroxy-3-methylbutyl)-6',6'-dimethyl-4',5'-dihydro-[6H]-pyrano[2',3':3,2]-pterocarpan
物性
構造計算による物性
- XLogP
- 4.1
- 極性表面積
- 77.4 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 6
- 回転可能結合数
- 4
- 重原子数
- 32
- 形式電荷
- 0
- 複雑度
- 679
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