基本情報
- CAS
545-45-9- 標準SMILES
C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14O[C@@]5(O)[C@@H](CC[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O- InChIKey
NPNDUIMQBJIGQS-IDFKWMMPSA-N- 分子式
- C27H43NO7
- 平均分子量
- 493.6 g/mol
- 単同位体質量
- 493.30395271
概要
Zygadenine is an alkaloid.
名称と識別子
- 優先名称
- (3beta,4alpha,15alpha,16beta)-4,9-Epoxycevane-3,4,14,15,16,20-hexol
- IUPAC
- (1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-10,12,13,14,22,23-hexol
- 現地名
- 4α,9-エポキシセバン-3β,4,14,15α,16β,20-ヘキサオール
- 英語名
- Zygadenine
- 分子式
- C27H43NO7
- 分子量
- 493.63
名称と別名
ZygadenineZygadenin545-45-90N72U4OAF7(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-10,12,13,14,22,23-hexolCevane-3,4,14,15,16,20-hexol, 4,9-epoxy-, (3beta,4alpha,15alpha,16beta)-(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo(12.12.0.02,11.04,9.015,25.018,23.019,25)hexacosane-10,12,13,14,22,23-hexol(2R,3S,5R)-2-((1S)-1-((3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-amino-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)ethyl)-5-methyl-piperidin-3-olRefChem:1050179(3beta,4alpha,15alpha,16beta)-4,9-Epoxycevane-3,4,14,15,16,20-hexolUNII-0N72U4OAF7C10831
名称をさらに表示
4α,9-エポキシセバン-3β,4,14,15α,16β,20-ヘキサオールジガデニン(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,23S,25R)-6,10,19-トリメチル-24-オキサ-4-アザヘプタシクロ[12.12.0.02,11.04,9.015,25.018,23.019,25]ヘキサコサン-10,12,13,14,22,23-ヘキサオール
物性
構造計算による物性
- XLogP
- -0.1
- 極性表面積
- 134 Ų
- 水素結合供与体数
- 6
- 水素結合受容体数
- 8
- 回転可能結合数
- 0
- 重原子数
- 35
- 形式電荷
- 0
- 複雑度
- 935
物理化学的性質
- 融点
- 214 · 214-216°
- 比旋光度
- 20 · D20 -48.4° (c = 1.26 in chloroform)
化学と産業
応用分野
説明A steroidal alkaloid isolated from the leaves of Zygadenus intermedius, this base forms clusters of colourless needles from C6H6 or Et20 or prisms of the diethanolate from EtOH. It is laevorotatory with [α]20/sup>D - 48.2° (c 1.26, CHCl3). The salts and derivative crystallize well: hydrochloride, m.p. 23l-4°C; sulphate, m.p. 237-242°C; aurichloride monohydrate, decomposing at l40-l65°C; hexaacetate, m.p. 265-270°C and the vanilloyl derivative, m.p. 258-9°C; [α]23/sup>D - 27.5° (CHCl3). The monoacetate is identical with Zygacine (q.v.) and the veratroyl derivative also occurs naturally in the rhizomes of Veratrum album. The structure of the alkaloid as 7-deoxygermine, has been established by chemical and spectroscopic investigation. The alkaloid is highly toxic and resembles cevadine in its action.
サプライヤー1 社
北京恒业中远化工有限公司[email protected]
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