2-(2H3)methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydro(2H4)naphthalene-1,4-dione

• ChemBase编号: 140720
• 分子式: C31H46O2
• 平均质量: 450.69574
• 单一同位素质量: 450.34978071
• SMILES: c1ccc2c(c1)C(=O)C(=C(C2=O)C)C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(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/t23-,24-/m1/s1
• InChIKey: MBWXNTAXLNYFJB-DNQXCXABSA-N

名称和登记号

名称

• IUPAC标准名: 2-(^2H₃)methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydro(^2H₄)naphthalene-1,4-dione; 2-(^2H₃)methyl-3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydro(^2H₄)naphthalene-1,4-dione
• IUPAC传统名: 2-(^2H₃)methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl](^2H₄)naphthalene-1,4-dione; 2-(^2H₃)methyl-3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl](^2H₄)naphthalene-1,4-dione
• 别名: 2-甲基-3-植基-1,4-萘醌-d7(5,6,7,8-d4,2-甲基-d3); 3-叶绿醌-d7(5,6,7,8-d4,2-甲基-d3); 叶绿醌-d7(5,6,7,8-d4,2-甲基-d3); 维生素 K1-d7(5,6,7,8-d4,2-甲基-d3); 维生素 K-d7(5,6,7,8-d4,2-甲基-d3); 2-Methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl]-1,4-naphthalenedione-d7; Konakion-d7; Mephyton-d7; Phytonadione-d7; Phytylmenadione-d7; Phytylmenaquinone-d7; Synthex P-d7; Veda K1-d7; Veta K1-d7; Vitamin K1(20)-d7; trans-Phylloquinone-d7; α-Phylloquinone-d7; 2',3'-trans-Vitamin K1-d7; Vitamin K1-d7; 2-methyl-3-phytyl-1,4-naphthoquinone--d7 (5,6,7,8-d4, 2-methyl-d3); 3-Phytylmenadione-d7 (5,6,7,8-d4, 2-methyl-d3); Phylloquinone-d7 (5,6,7,8-d4, 2-methyl-d3); Vitamin K1-d7 (5,6,7,8-d4, 2-methyl-d3); Vitamin K-d7 (5,6,7,8-d4, 2-methyl-d3)

登记号

• PubChem SID: 162234960
• PubChem CID: 71310504

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 9.696445
• LogD (pH = 7.4): 9.696445
• Log P: 9.696445
• 摩尔折射率: 142.9568 cm^3
• 极化性: 55.359966 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Brown Oil
• 熔点: -20 °C
• 密度: 0.999 g/mL at 25 °C
• 质量偏移: M+7

安全信息

• 保存条件: -20°C Freezer
• 德国WGK号: 2

产品相关信息

• 纯度: 98% (CP Sum of E & Z Isomers)
• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 457.60 by atom % calculation
• Empirical Formula (Hill Notation): C31D7H39O2

详细说明

Sigma Aldrich - 705470

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - V676083

Labelled Vitamin K1 (V676080). Occurs widely in green plants, algae, photosynthetic bacteria.

参考文献

• 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)