N,N'-[[(2-氰基乙基)亚氨基]二乙烷-1,2-二基]二硬脂酰胺 | 7690-51-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 黄酮类化合物
• 中文名称: N,N'-[[(2-氰基乙基)亚氨基]二乙烷-1,2-二基]二硬脂酰胺
• 英文名称: pelargonidin
• 英文别名: 3,4′,5,7-tetrahydroxy flavylium；pelargonidin aglycon；pelargonadin；pelargonin；malvidin；2-(4-hydroxyphenyl)chromenylium-3,5,7-triol
• CAS: 7690-51-9
• 化学式: C₁₅H₁₁O₅
• 分子量: 271.249
• InChiKey: XVFMGWDSJLBXDZ-UHFFFAOYSA-O

物化性质

• 物理描述：
  Solid
• 熔点：
  >350°C

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  20
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  81.9
• 氢给体数：
  4
• 氢受体数：
  4

安全信息

• 海关编码：
  2906299090

反应信息

• 作为反应物：
  描述：

  尿苷(5')二氢二磷酰(1)-alpha-D-葡萄糖 、 N,N'-[[(2-氰基乙基)亚氨基]二乙烷-1,2-二基]二硬脂酰胺 在 recombinant anthocyanin 5-O-glucosyltransferase 作用下， 以 乙二醇甲醚 为溶剂， 反应 0.27h， 生成 3,7-Dihydroxy-2-(4-hydroxy-phenyl)-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-chromenylium
  参考文献：
  名称：

  Ectopic Expression of Anthocyanin 5-O-Glucosyltransferase in Potato Tuber Causes Increased Resistance to Bacteria

  摘要：

  The principal goal of this paper was to investigate the significance of anthocyanin 5-O-glucosyltransferase (5-UGT) for potato tuber metabolism. The ectopic expression of a 5-UGT cDNA in the tuber improved the plant's defense against pathogen infection. The resistance of transgenic lines against Erwinia carotovora subsp. carotovora was about 2-fold higher than for nontransformed plants. In most cases the pathogen resistance was accompanied by a significant increase in tuber yield. To investigate the molecular basis of transgenic potato resistance, metabolic profiling of the plant was performed. In tuber extracts, the anthocyanin 3,5-O-substituted level was significantly increased when compared to that of the control plant. Of six anthocyanin compounds identified, the highest quantity for pelargonidin 3-rutinoside-5-glucoside acylated with p-coumaric acid and peonidin 3-rutinoside-5-glucoside acylated with p-coumaric acid was detected. A significant increase in starch and a decrease in sucrose level in transgenic tubers have been detected. The level of all other metabolites (amino acids, organic acids, polyamines, and fatty acids) was quite the same as in nontransformants. The plant resistance to bacterial infection correlates with anthocyanin content and sucrose level. The properties of recombinant glucosyltransferase were analyzed in in vitro experiments. The enzyme kinetics and its biochemical properties were similar to those from other sources.

  DOI：

  10.1021/jf048449p
• 作为产物：
  描述：

  pelargoinidin 3-O-β-D-glucopyranoside 在 盐酸 、 水 作用下， 反应 0.5h， 生成 可得然胶 、 N,N'-[[(2-氰基乙基)亚氨基]二乙烷-1,2-二基]二硬脂酰胺
  参考文献：
  名称：

  Acylated pelargonidin and cyanidin 3-sambubiosides from the flowers of Aeschynanthus species and cultivars

  摘要：

  DOI：

  10.1016/j.phytochem.2021.112956

文献信息

• Process for synthesising anthocyanidins
  申请人：IDB HOLDING S.p.A.

  公开号：EP0490615A1

  公开（公告）日：1992-06-17

  A process is provided for producing anthocyanidins of formula III wherein m represents an integer from 1 to 3, and X⁻ represents an anion, which involves reducing a protected flavonol of formula where each R⁴ represents a C₁#SB-#₁₀ hydrocarbyl group and m is 1 to 3 and converting OR⁴ groups to hydroxy groups.

  提供了一种制备花青素III的方法 其中m代表从1到3的整数，X⁻代表一个阴离子，涉及将保护的黄酮醇还原为 其中每个R⁴代表一个C₁#SB-#₁₀ 碳氢化合物基团，m为1至3，并将OR⁴基团转化为羟基。
• COMPOSITIONS INCLUDING ANTHOCYANIN OR ANTHOCYANIDIN FOR THE PREVENTION OR TREATMENT OF ARTICULAR CARTILAGE-ASSOCIATED CONDITIONS
  申请人：Johnson Lanny L.

  公开号：US20100196331A1

  公开（公告）日：2010-08-05

  Methods of treating an arthritic joint of a subject, including administering a pharmaceutical composition by injection into the arthritic joint, wherein the composition includes an anthocyanin or anthocyanidin, glucose, and a pharmaceutically acceptable carrier.

  治疗受试者关节炎关节的方法，包括通过注射将药物组合物给药于关节炎关节，其中该组合物包括花青素或花青素苷、葡萄糖和药用可接受载体。
• STABILIZATION OF HYDROXYLAMINE CONTAINING SOLUTIONS AND METHOD FOR THEIR PREPARATION
  申请人：Lee Wai Mun

  公开号：US20090112024A1

  公开（公告）日：2009-04-30

  The invention relates to the use of amidoximes for prevention of or stabilization of hydroxylamine compounds against undesired decomposition.

  本发明涉及将酰胺肟用于预防或稳定羟基胺化合物，防止其不受控分解。
• [EN] SMALL MOLECULE COMPOUNDS TO SUPPORT HEALTHY HUMAN AGING<br/>[FR] COMPOSÉS À PETITES MOLÉCULES POUR FAVORISER UN VIEILLISSEMENT HUMAIN SAIN
  申请人：CARDAX PHARMA INC

  公开号：WO2018183353A1

  公开（公告）日：2018-10-04

  Disclosed herein are methods of activating expression of the FOXO3 gene in a subject comprising administering to a subject small molecule compound (such as astaxanthin and/or one or more astaxanthin derivatives), or pharmaceutically acceptable salts thereof, in an amount sufficient to at least partially increase the amount of FoxO3 expressed in the subject.

  本文揭示了一种激活主体中FOXO3基因表达的方法，包括向主体施用小分子化合物（如虾青素和/或一个或多个虾青素衍生物）或其药用可接受盐，以足够数量至少部分增加主体中表达的FoxO3的方法。
• Examination of small molecule losses in 5-methylpyranopelargonidin MS/MS CID spectra by DFT calculations
  作者：Ondřej Kurka、Jana Roithová、Petr Bednář

  DOI：10.1002/jms.3466

  日期：2014.12

  Pyranoanthocyanins are formed during food treatment and maturation (e.g. wine, juices), and they can be considered a natural alternative to artificial food colorants. Tandem mass spectrometry (MS/MS) is perhaps the most important technique in analysis of anthocyanin dyes. Knowledge of fragmentation pattern is a key aspect of their successful structural characterization. Polyphenolic compounds are known to lose small molecules during collision-induced dissociation (CID) in MS/MS experiments. However, the specific positions where such losses occur preferentially are unknown. The aim of this communication is to investigate the energetically most preferred places for H2O and CO losses during the fragmentation of 5-methylpyranopelargonidin molecule by the means of computational chemistry (employing density functional theory) combined with CID MS/MS experiments and infrared multiphoton dissociation spectroscopy. Mechanisms responsible for the fragmentations were investigated, and optimal geometries and transition states were obtained. Cleavage of water as well as carbon monoxide occurs preferentially from the C-ring of flavonoid skeleton. In the most stable structure of 5-methylpyranopelargonidin, B-ring was found to be tilted with respect to the rest of the molecule. Planarization effort of the parent molecule contributes both to its decarbonylation and dehydration. Copyright © 2014 John Wiley & Sons, Ltd.

  吡嗪醇类化合物在食品处理和成熟过程中形成（例如葡萄酒、果汁），可以被视为人工食品着色剂的自然替代品。串联质谱（MS/MS）可能是分析花青素染料中最重要的技术。了解碎片化模式是成功进行其结构表征的关键方面。已知多酚化合物在碰撞诱导解离（CID）质谱实验中会失去小分子。然而，这些损失发生的特定位置尚不明确。本研究的目的是通过计算化学（采用密度泛函理论）结合CID MS/MS实验和红外多光子解离光谱法，研究5-甲基吡喃佩拉尔戈宁分子在碎片化过程中H2O和CO损失的能量最优位置。研究了导致这些碎片化的机制，并获得了最佳几何结构和过渡态。水和一氧化碳的切割优先发生在黄酮骨架的C环上。在5-甲基吡喃佩拉尔戈宁的最稳定结构中，发现B环相对于分子的其余部分有所倾斜。母体分子的平面化努力同时促进了其去羰基化和脱水反应。版权 © 2014 John Wiley & Sons, Ltd.