[2S-[2α,3&#x3B2(2'S*,3'S*)]]-2,2'-二(3,4-二羟基苯基)-2,2',3,3'-四氢-3',5,5',7,7'-五羟基[3,8'-联-4H-1-苯并吡喃]-4,4'-二酮 | 621-65-8

• 分子结构分类: 有机化合物 - 有机氧化合物 - 有机含氧阴离子化合物
• 中文名称: [2S-[2α,3&amp#x3B2(2'S*,3'S*)]]-2,2'-二(3,4-二羟基苯基)-2,2',3,3'-四氢-3',5,5',7,7'-五羟基[3,8'-联-4H-1-苯并吡喃]-4,4'-二酮
• 中文别名: 1,2-二甘油；1,2-二硝酸甘油；1,2-二硝基丙三醇
• 英文名称: glyceryl 1,2-dinitrate
• 英文别名: 1,2-glyceryl dinitrate；Glycerin-1,2-dinitrat；1,2-dinitroglycerol；1,2-dinitroglycerin；3-hydroxypropane-1,2-dinitrate；(1-hydroxy-3-nitrooxypropan-2-yl) nitrate
• CAS: 621-65-8；27321-62-6
• 化学式: C₃H₆N₂O₇
• mdl: MFCD00661060
• 分子量: 182.09
• InChiKey: GFVHBTOOPNJKLV-UHFFFAOYSA-N

物化性质

• 沸点：
  145 °C(Press: 15 Torr)
• 密度：
  1.47 g/cm3(Temp: 15 °C)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  12
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  130
• 氢给体数：
  1
• 氢受体数：
  7

安全信息

• 危险品标志：
  F,Xn
• 危险类别码：
  R11,R20/21/22,R36
• 危险品运输编号：
  UN 1648 3 / PGII
• 海关编码：
  2920909090
• WGK Germany：
  2

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  硝酸甘油	glycerin trinitrate	55-63-0	C3H5N3O9	227.087
  1-硝基丙三醇	glyceryl 1-nitrate	624-43-1	C3H7NO5	137.092
  2-硝基丙三醇	glycerol 2-nitrate	620-12-2	C3H7NO5	137.092
  ——	2,3-bis(nitroxy)propyl acetate	14739-14-1	C5H8N2O8	224.127

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  硝酸甘油	glycerin trinitrate	55-63-0	C3H5N3O9	227.087
  1-硝基丙三醇	glyceryl 1-nitrate	624-43-1	C3H7NO5	137.092
  2-硝基丙三醇	glycerol 2-nitrate	620-12-2	C3H7NO5	137.092

反应信息

• 作为反应物：
  描述：

  [2S-[2α,3&#x3B2(2'S*,3'S*)]]-2,2'-二(3,4-二羟基苯基)-2,2',3,3'-四氢-3',5,5',7,7'-五羟基[3,8'-联-4H-1-苯并吡喃]-4,4'-二酮 在 硝酸 作用下， 生成 硝酸甘油
  参考文献：
  名称：

  Study of nitration equilibrium in the glycerin-aqueous nitric acid system. 1. Dependence of the equilibrium constants of nitration reactions on the temperature, acidity of the medium, and structure of the nitrated compound

  摘要：

  The equilibrium constants of seven sequential-parallel reactions of conversion of glycerin into glycerin trinitrate in aqueous HNO3 were measured. The effect of the acidity of the medium on the equilibrium nitration constants is correlated with processes of protonation of glycerin and its nitrates. The equilibrium nitration constants are higher for primary hydroxides than for secondary hydroxides, and they decrease in both series in going from glycerin to its dinitrates.

  DOI：

  10.1007/bf00961477
• 作为产物：
  描述：

  硝酸甘油 在 水 作用下， 生成 [2S-[2α,3&#x3B2(2'S*,3'S*)]]-2,2'-二(3,4-二羟基苯基)-2,2',3,3'-四氢-3',5,5',7,7'-五羟基[3,8'-联-4H-1-苯并吡喃]-4,4'-二酮
  参考文献：
  名称：

  Study of nitration equilibrium in the glycerin-aqueous nitric acid system. 1. Dependence of the equilibrium constants of nitration reactions on the temperature, acidity of the medium, and structure of the nitrated compound

  摘要：

  The equilibrium constants of seven sequential-parallel reactions of conversion of glycerin into glycerin trinitrate in aqueous HNO3 were measured. The effect of the acidity of the medium on the equilibrium nitration constants is correlated with processes of protonation of glycerin and its nitrates. The equilibrium nitration constants are higher for primary hydroxides than for secondary hydroxides, and they decrease in both series in going from glycerin to its dinitrates.

  DOI：

  10.1007/bf00961477

文献信息

• [EN] QUINONE BASED NITRIC OXIDE DONATING COMPOUNDS<br/>[FR] COMPOSÉS DONNEURS D'OXYDE NITRIQUE À BASE DE QUINONE
  申请人：NICOX SCIENCE IRELAND

  公开号：WO2015155234A1

  公开（公告）日：2015-10-15

  The present invention relates to nitric oxide donor compounds having a quinone based structure, to processes for their preparation and to their use in the treatment and/or prophylaxis of glaucoma and ocular hypertension.

  本发明涉及具有醌基结构的一氧化氮供体化合物，它们的制备方法以及它们在治疗和/或预防青光眼和眼压升高方面的用途。
• 1,5-Diaryl-2-alkylpyrrole-3-Substituted Nitro Esters, Selective COX-2 Inhibitors and Nitric Oxide Donors
  申请人：Giordani Antonio

  公开号：US20130165494A1

  公开（公告）日：2013-06-27

  1,5-diaryl-2-alkylpyrrole-3-substituted nitro esters, of Formula (I) are provided. Such compounds are potent and selective COX-2 inhibitors which are able to release NO in concentrations that make it possible to counteract the side effects due to selective COX-2 inhibition, without giving rise to hypotensive effects. Formula (I) includes compounds wherein the groups R′ and R″ are: —H, —F, —Cl, —Br, —CH 3 , —CF 3 , —OCH 3 , —SCH 3 , R1 is methyl, ethyl, trifluoromethyl, hydroxymethyl, methoxymethyl and the substituent in position −3 of the pyrrole ring is a chain, where the groups X, Y, Z, W and R2 are: X is a carbonyl or a group —(CHR 3 )—, Y is an oxygen atom or the group —NR 3 — and Z is a carbonyl or a group —(CHR 3 )—, or a [—CH(COOH)—] group, or a group —(NR 3 )—, W is an aliphatic chain substituted with one or two (—O—NO 2 ) groups, R2 is: —H, —OH, —OCH 3 , or —NHR 3 . R 3 is: —H, —CH 3 , —CH 2 CH 3 , [—CH 2 (CH 3 ) 2 ]. R′″ is methylsulphonyl or sulphonamido. Pharmaceutical formulations and methods of making an using such formulations are also provided.

  提供的是1,5-二芳基-2-烷基吡咯-3-取代硝基酯，其分子式为(I)。这类化合物是强效且选择性的COX-2抑制剂，能够以在浓度上足以抵消由于选择性COX-2抑制引起的副作用的NO释放，而不会引起低血压效应。公式(I)包括的化合物中，基团R'和R"为：—H，—F，—Cl，—Br，—CH3，—CF3，—OCH3，—SCH3，R1为甲基，乙基，三氟甲基，羟甲基，甲氧甲基，且吡咯环上-3位的取代基为链状，其中X、Y、Z、W和R2分别为：X为羰基或—(CHR3)—基团，Y为氧原子或—NR3—基团，Z为羰基或—(CHR3)—基团，或[—CH(COOH)—]基团，或—(NR3)—基团，W为用一或两个(—O—NO2)基团取代的脂肪链，R2为：—H，—OH，—OCH3，或—NHR3。R3为：—H，—CH3，—CH2CH3，[—CH2(CH3)2]。R′″为甲基磺酰基或磺酰胺基。还提供了用于制备和使用此类化合物的药物配方和方法。
• 沙库巴曲硝基氧衍生物及其制备方法和应用
  申请人：重庆威鹏药业有限公司

  公开号：CN108892624B

  公开（公告）日：2020-12-15

  本发明公开了一种沙库巴曲硝基氧衍生物，具有式Ⅰ所示的化学结构：还公开了该沙库巴曲硝基氧衍生物的药用盐或其药学上可接受的溶剂化物。还公开了一种药物组合物，包含药学可接受的载体、药学有效量的所述的沙库巴曲硝基氧衍生物和/或其盐或立体异构体。还公开了沙库巴曲硝基氧衍生物的制备方法，以及沙库巴曲硝基氧衍生物或其药用盐或其药学上可接受的溶剂化物在制备治疗心血管疾病的药物中的应用。
• Nitrostated and nitrosylated prostaglandins, compositions and methods of use
  申请人：NitroMed Inc.

  公开号：US07176238B1

  公开（公告）日：2007-02-13

  The present invention describes novel nitrosated and/or nitrosylated prostaglandins, and novel compositions comprising at least one nitrosated and/or nitrosylated prostaglandin, and, optionally, at least one compound that donates, transfers or releases nitric oxide, elevates endogenous levels of endothelium-derived relaxing factor, stimulates endogenous synthesis of nitric oxide or is a substrate for nitric oxide synthase, and/or at least one vasoactive agent. The present invention also provides novel compositions comprising at least one prostaglandin and at least one S-nitrosothiol compound, and, optionally, at least one vasoactive agent. The prostaglandin is preferably a prostaglandin E1 compound, more preferably alprostadil, and the S-nitrosothiol compound is preferably S-nitrosoglutathione. The present invention also provides methods for treating or preventing sexual dysfunctions in males and females, for enhancing sexual responses in males and females, and for treating or preventing cerebrovascular disorders, cardiovascular disorders, benign prostatic hyperplasia (BPH), glaucoma, peptic ulcers or for inducing abortions. The compounds and/or compositions of the present invention can also be provided in the form of a pharmaceutical kit.

  本发明描述了新型亚硝酸化和/或亚硝基化前列腺素，以及包含至少一种亚硝酸化和/或亚硝基化前列腺素的新型组合物，可选择地还包括至少一种捐赠、转移或释放一氧化氮、提高内源性内皮源性舒张因子水平、刺激内源性一氧化氮合成或是一氧化氮合酶底物的化合物，和/或至少一种血管活性药物。本发明还提供了包含至少一种前列腺素和至少一种S-亚硝基硫醇化合物的新型组合物，可选择地还包括至少一种血管活性药物。前列腺素最好是前列腺素E1化合物，更好的是前列腺素E1的异前列腺素，S-亚硝基硫醇化合物最好是S-亚硝基谷胱甘肽。本发明还提供了治疗或预防男性和女性性功能障碍、增强男性和女性性反应以及治疗或预防脑血管疾病、心血管疾病、良性前列腺增生（BPH）、青光眼、消化性溃疡或引发流产的方法。本发明的化合物和/或组合物也可以以药物配套的形式提供。
• [DE] VERFAHREN ZUR HERSTELLUNG VON FLÜSSIGEN NITRATESTERN<br/>[EN] METHOD FOR THE PRODUCTION OF LIQUID NITRATE ESTERS<br/>[FR] PROCEDE POUR PRODUIRE DES ESTERS NITRIQUES LIQUIDES
  申请人：DYNAMIT NOBEL GMGH EXPLOSIVSTO

  公开号：WO2005077883A1

  公开（公告）日：2005-08-25

  Beschrieben wird ein Verfahren zur Herstellung von flüssigen Nitratestern, z.B. Nitroglycerin, bei dem ein Alkohol mittels Nitriersäure verestert wird, wobei die Reaktion in einem oder mehreren Mikroreaktoren durchgeführt wird.

  描述了一种制备液体硝酸酯类化合物（例如硝化甘油）的方法，其中醇通过硝化酸酯化，反应在一个或多个微反应器中进行。