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84-80-0 分子结构
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2-methyl-3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione

ChemBase编号:895
分子式:C31H46O2
平均质量:450.69574
单一同位素质量:450.34978071
SMILES和InChIs

SMILES:
c12C(=O)C(=C(C(=O)c1cccc2)C/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C
Canonical SMILES:
C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C
InChI:
InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
InChIKey:
MBWXNTAXLNYFJB-NKFFZRIASA-N

引用这个纪录

CBID:895 http://www.chembase.cn/molecule-895.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
2-methyl-3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione
2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione
IUPAC传统名
vitamin K
2-methyl-3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione
phytonadione
商标名
Aqua-Mephytin
AquaMEPHYTON
Combinal K1
K-Ject
Kativ N
Kephton
Kinadion
Konakion
Mephyton
Mono-Kay
Monodion
Synthex P
别名
2-甲基-3-植基-1,4-萘醌
叶绿醌
植物甲萘醌
维生素 K1(20)
维生素 K1
维生素 K1
叶绿醌 (K1)
Vitamin K1
Vitamin K1
phytonadione
Phylloquinone
2-Methyl-3-phytyl-1,4-naphthoquinone
Vitamin K1(20)
2-Methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl]-1,4-naphthalenedione
Konakion
Mephyton
Phytylmenaquinone
Synthex P
Veda K1
Veta K1
trans-Phylloquinone
α-Phylloquinone
2',3'-trans-Vitamin K1
Vitamin K1
2-Methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl]-1,4-naphthalenedione-18O
Konakion-18O
Mephyton-18O
Phytonadione-18O
Phytylmenadione-18O
Phytylmenaquinone-18O
Synthex P-18O
Veda K1-18O
Veta K1-18O
Vitamin K1(20)-18O
trans-Phylloquinone-18O
α-Phylloquinone-18O
2',3'-trans-Vitamin K1-18O
Vitamin K1-18O(Mixture of 1-18O and 4-18O)
Phylloquinone (K1)
2', 3'-trans-Vitamin K1
2-Methyl-3-phythyl-1,4-naphthochinon
3-Phytylmenadione
alpha-Phylloquinone
Antihemorrhagic vitamin
Phyllochinon
Phylloquinone
Phythyl-menadion (GERMAN)
Phytomenadione
Phytylmenadione
Vitamin K1
Vitamin K
Phytonadione
CAS号
84-80-0
EC号
201-564-2
MDL号
MFCD00214063
Beilstein号
2568816
PubChem SID
24900741
24890112
160964358
24871410
PubChem CID
4812
5284607
CHEBI ID
18067
ATC码
B02BA01
CHEMBL
1550
Chemspider ID
4447652
DrugBank ID
DB01022
美国药典/FDA物质标识码
A034SE7857
维基百科标题
Phylloquinone

理论计算性质

理论计算性质

JChem ALOGPS 2.1
质子受体 质子供体
LogD (pH = 5.5) 9.696445  LogD (pH = 7.4) 9.696445 
Log P 9.696445  摩尔折射率 142.9568 cm3
极化性 55.337467 Å3 极化表面积 34.14 Å2
可自由旋转的化学键 14  里宾斯基五规则 false 
Log P 8.48  LOG S -6.88 
溶解度 5.92e-05 g/l 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
溶解度
Chloroform expand 查看数据来源
Dchloromethane expand 查看数据来源
Ether expand 查看数据来源
Insoluble in water expand 查看数据来源
外观
viscous liquid expand 查看数据来源
Yellow Oil expand 查看数据来源
熔点
-20 °C(lit.) expand 查看数据来源
闪点
>113 °C expand 查看数据来源
>235.4 °F expand 查看数据来源
密度
0.984 g/mL at 25 °C(lit.) expand 查看数据来源
折射率
n20/D 1.527(lit.) expand 查看数据来源
疏水性(logP)
9.3 expand 查看数据来源
保存条件
Refrigerator expand 查看数据来源
RTECS编号
QJ5800000 expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
德国WGK号
2 expand 查看数据来源
个人保护装置
Eyeshields, Gloves expand 查看数据来源
保存温度
2-8°C expand 查看数据来源
纯度
≥99.0% (sum of isomers, HPLC) expand 查看数据来源
98% expand 查看数据来源
级别
analytical standard expand 查看数据来源
质检报告
下载链接 expand 查看数据来源
包装
ampule of 100 mg expand 查看数据来源
燃烧残渣
≤0.1% (as SO4) expand 查看数据来源
杂质
≤20% cis-isomer expand 查看数据来源
痕量阳离子
Al: ≤5 mg/kg expand 查看数据来源
Ba: ≤5 mg/kg expand 查看数据来源
Bi: ≤5 mg/kg expand 查看数据来源
Ca: ≤10 mg/kg expand 查看数据来源
Cd: ≤5 mg/kg expand 查看数据来源
Co: ≤5 mg/kg expand 查看数据来源
Cr: ≤5 mg/kg expand 查看数据来源
Cu: ≤5 mg/kg expand 查看数据来源
Fe: ≤5 mg/kg expand 查看数据来源
K: ≤10 mg/kg expand 查看数据来源
Li: ≤5 mg/kg expand 查看数据来源
Mg: ≤5 mg/kg expand 查看数据来源
Mn: ≤5 mg/kg expand 查看数据来源
Mo: ≤5 mg/kg expand 查看数据来源
Na: ≤10 mg/kg expand 查看数据来源
Ni: ≤5 mg/kg expand 查看数据来源
Pb: ≤5 mg/kg expand 查看数据来源
Sr: ≤5 mg/kg expand 查看数据来源
Zn: ≤5 mg/kg expand 查看数据来源
特征
standard type fat soluble vitamin expand 查看数据来源
产品线
BioXtra expand 查看数据来源
Empirical Formula (Hill Notation)
C31H46O2 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
DrugBank -  DB01022 external link
Item Information
Drug Groups approved
Description Phytonadione is often called vitamin K1. It is a fat-soluble vitamin that is stable to air and moisture but decomposes in sunlight. It is found naturally in a wide variety of green plants. Phylloquinone is also an antidote for coumatetralyl. Vitamin K is needed for the posttranslational modification of certain proteins, mostly required for blood coagulation.
Indication For the treatment of haemorrhagic conditions in infants, antidote for coumarin anticoagulants in hypoprothrombinaemia
Pharmacology Phytonadione is a vitamin, indicated in the treatment of coagulation disorders which are due to faulty formation of factors II, VII, IX and X when caused by vitamin K deficiency or interference with vitamin K activity. Phytonadione aqueous colloidal solution of vitamin K1 for parenteral injection, possesses the same type and degree of activity as does naturally-occurring vitamin K, which is necessary for the production via the liver of active prothrombin (factor II), proconvertin (factor VII), plasma thromboplastin component (factor IX), and Stuart factor (factor X).
Toxicity The intravenous LD50 of phytonadione in the mouse is 41.5 and 52 mL/kg for the 0.2% and 1% concentrations, respectively.
Affected Organisms
Humans and other mammals
Absorption Oral phytonadione is adequately absorbed from the gastrointestinal tract only if bile salts are present. After absorption, phytonadione is initially concentrated in the liver, but the concentration declines rapidly. Very little vitamin K accumulates in tissues.
Elimination Almost no free unmetabolized vitamin K appears in bile or urine.
External Links
Wikipedia
RxList
Drugs.com
Sigma Aldrich -  95271 external link
Other Notes
Review: Vitamin K and γ-carboxyglutamate biosynthesis1; Metabolic functions and mechanism of action2
Biochem/physiol Actions
Vitamin K1 (Phylloquinone) is a lipid soluble polycyclic aromatic ketone used as a cofactor in the formation of coagulation factors II (prothrombin), VII, IX and X; anticoagulant factors protein C and S and as a cell signaling factor.
Sigma Aldrich -  V3501 external link
包装
1, 5, 10 g in glass bottle
Biochem/physiol Actions
Vitamin K1 (Phylloquinone) is a lipid soluble polycyclic aromatic ketone used as a cofactor in the formation of coagulation factors II (prothrombin), VII, IX and X; anticoagulant factors protein C and S and as a cell signaling factor.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. V3501.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Toronto Research Chemicals -  V676080 external link
Occurs widely in green plants, algae, photosynthetic bacteria.
Toronto Research Chemicals -  V676082 external link
Labelled Vitamin K1. Occurs widely in green plants, algae, photosynthetic bacteria. A representative lot was approximately 90% isotopically pure.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Hassan, M.M.A., et al.: Anal. Profiles Drug Subs., 17, 449 (1988)
  • Breton, J., et al.: Biochemistry, 33, 12405 (1988)
  • Dowd, P., et al.: Science, 269, 1684 (1988)
  • Hassan, M.M.A., et al.: Anal. Profiles Drug Subs., 17, 449 (1988)
  • Breton, J., et al.: Biochemistry, 33, 12405 (1988)
  • Dowd, P., et al.: Science, 269, 1684 (1988)
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专利

专利

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