基本情報
- CAS
123564-62-5- 標準SMILES
CC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@](C)(C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)C34O[C@H]4C(=O)O)[C@@]12C- InChIKey
GIVMXHQLQAIYEX-OJVPXVCRSA-N- 分子式
- C34H46O15
- 平均分子量
- 694.7 g/mol
- 単同位体質量
- 694.28367076
概要
Nomilin glucoside has been reported in Citrus japonica, Citrus reticulata, and other organisms with data available.
名称と識別子
- 優先名称
- Nomilin glucoside
- IUPAC
- (1R,2'R,5aR,7aR,9S,11aR,11bR)-1-acetyloxy-9-[furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid
- 英語名
- Spiro[naphth[2,1-c]oxepin-8(5H),2'-oxirane]-3'-carboxylic acid, 1-(acetyloxy)-9-[(S)-3-furanyl(β-D-glucopyranosyloxy)methyl]dodecahydro-5,5,7a,9,11b-pentamethyl-3,7-dioxo-, (1R,2'R,3'R,5aR,7aR,9S,11aR,11bR)-
- 分子式
- C34H46O15
- 分子量
- 694.72
名称と別名
Nomilin glucoside123564-62-5(1R,2'R,5aR,7aR,9S,11aR,11bR)-1-acetyloxy-9-[furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acidRefChem:166404(1R,2'R,5aR,7aR,9S,11aR,11bR)-1-acetyloxy-9-(furan-3-yl-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro(2,5a,6,10,11,11a-hexahydro-1H-naphtho(2,1-c)oxepine-8,3'-oxirane)-2'-carboxylic acidCCRIS 6987Nomilin 17-O-beta-D-glucopyranosideNomilin 17-O-glucosideDTXSID40924539(1R,3'R,5aR,7aR,9S,11aR,11bR)-1-acetoxy-9-(furan-3-yl(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-5,5,7a,9,11b-pentamethyl-3,7-dioxododecahydro-5H-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid(1R,3'R,5aR,7aR,9S,11aR,11bR)-1-(Acetyloxy)-9-[(furan-3-yl)(beta-D-glucopyranosyloxy)methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxododecahydro-5H-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid
物性
構造計算による物性
- XLogP
- 0.2
- 極性表面積
- 232 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 15
- 回転可能結合数
- 8
- 重原子数
- 49
- 形式電荷
- 0
- 複雑度
- 1,370
物理化学的性質
- 沸点
- 851.8 · 851.8±65.0 °C(Predicted)
- 比重(密度)
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 3.29 · 3.29±0.70(Predicted)
化学と産業
サプライヤー7 社
云南西力生物技术股份有限公司0871-65217109 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
四川百奥克睿生物科技有限公司28-86-28-8543-3893 13260669172 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
上海宾穗生物科技有限公司18301908279 · [email protected]
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