38427-78-0 (2（3H）-萘酮，4,4a，5,6,7,8-六氢-4,4a-二甲基-6-（1-甲基乙烯基）-，（4S，4aR，6S）-,2(3H)-Naphthalenone,4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4S,4aR,6S)-)

快速询单

结构式：

2（3H）-萘酮，4,4a，5,6,7,8-六氢-4,4a-二甲基-6-（1-甲基乙烯基）-，（4S，4aR，6S）-MOL文件

CAS号：

38427-78-0

中文名称：

2（3H）-萘酮，4,4a，5,6,7,8-六氢-4,4a-二甲基-6-（1-甲基乙烯基）-，（4S，4aR，6S）-

英文名称：

2(3H)-Naphthalenone,4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4S,4aR,6S)-

分子式：

C₁₅H₂₂O

分子量：

218.334584712982

2（3H）-萘酮，4,4a，5,6,7,8-六氢-4,4a-二甲基-6-（1-甲基乙烯基）-，（4S，4aR，6S）-(38427-78-0)名称与标识符

名称

英文别名：

2(3H)-Naphthalenone,4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4S,4aR,6S)-;(-)-Nootkatone;2(3H)-Naphthalenone,4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, [4S-(4a,4aa,6b)]-;Nootkatone, (-)-;28834-25-5;Q27295748;DTXSID20904531;5,6-dimethyl-8-isopropenylbicyclo[4.4.0]dec-1-en-3-one;2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4S,4aR,6S)-;(4S,4aR,6S)-4,4a-Dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one;SCHEMBL335639;ZMS1VJK5HY;UNII-ZMS1VJK5HY;starbld0001020;AKOS024286995;38427-78-0;

标识符

InChIKey：

WTOYNNBCKUYIKC-SLEUVZQESA-N

Inchi：

1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1

SMILES：

O=C1C=C2CC[C@H](C(=C)C)C[C@]2(C)[C@@H](C)C1

2（3H）-萘酮，4,4a，5,6,7,8-六氢-4,4a-二甲基-6-（1-甲基乙烯基）-，（4S，4aR，6S）-(38427-78-0)物化性质

实验特性

折射率 : Index of refraction: 1.5253 at 20 °C
熔点 : 36-37 °C
闪点 : 100 °C (212 °F) - closed cup
密度 : >1 (Air = 1)

计算特性

精确分子量 : 218.167065321g/mol
氢键供体数量 : 0
氢键受体数量 : 1
可旋转化学键数量 : 1
同位素质量 : 218.167065321g/mol
重原子数量 : 16
复杂度 : 364
同位素原子数量 : 0
确定原子立构中心数量 : 3
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 3.9
拓扑分子极性表面积 : 17.1Å²

2（3H）-萘酮，4,4a，5,6,7,8-六氢-4,4a-二甲基-6-（1-甲基乙烯基）-，（4S，4aR，6S）-(38427-78-0)相关文献

1. Biotransformation of the sesquiterpene (+)-valencene by cytochrome P450cam and P450BM-3
Rebecca J. Sowden,Samina Yasmin,Nicholas H. Rees,Stephen G. Bell,Luet-Lok Wong Org. Biomol. Chem. 2005 3 57
2. Stepwise engineering of Saccharomyces cerevisiae to produce (+)-valencene and its related sesquiterpenes
Xiaodan Ouyang,Yaping Cha,Wen Li,Chaoyi Zhu,Muzi Zhu,Shuang Li,Min Zhuo,Shaobin Huang,Jianjun Li RSC Adv. 2019 9 30171
3. Synthetic experiments in the eremophilane sesquiterpene group. Synthesis of (±)-7-epi-nootkatone and partial synthesis of valerianol. The structure of nardostachone
H. C. Odom,A. R. Pinder J. Chem. Soc. Perkin Trans. 1 1972 2193
4. The Preparation and Microbiological Hydroxylation of the Sesquiterpenoid Nootkatone
Simone F. Arantes,Afgan Farooq,James R. Hanson J. Chem. Res. (S) 1999 248
5. The total synthesis of racemic nootkatone
Mario Pesaro,Giuliano Bozzato,Peter Schudel Chem. Commun. (London) 1968 1152
6. The pinene scaffold: its occurrence, chemistry, synthetic utility, and pharmacological importance
Rogers J. Nyamwihura,Ifedayo Victor Ogungbe RSC Adv. 2022 12 11346
7. LC-MS/MS-based method for simultaneous quantification of known chemicals and metabolites of Alpiniae oxyphyllae Fructus extract in rat plasma and its application in a pharmacokinetic study
Qi Wen,Hai-Long Li,Yin-Feng Tan,Xu-Guang Zhang,Zhen-Miao Qin,Wei Li,Yong-Hui Li,Jun-Qing Zhang,Feng Chen Anal. Methods 2016 8 2069
8. Synergistic neuroprotective effect of schisandrin and nootkatone on regulating inflammation, apoptosis and autophagy via the PI3K/AKT pathway
Yu Qi,Xinhui Cheng,Guowei Gong,Tingxu Yan,Yiyang Du,Bo Wu,Kaishun Bi,Ying Jia Food Funct. 2020 11 2427
9. The beauty of biocatalysis: sustainable synthesis of ingredients in cosmetics
Rachel S. Heath,Rebecca E. Ruscoe,Nicholas J. Turner Nat. Prod. Rep. 2022 39 335
10. Stereocontrolled synthesis of (+)-nootkatone from (–)-β-pinene
Tetsuji Yanami,Masaaki Miyashita,Akira Yoshikoshi J. Chem. Soc. Chem. Commun. 1979 525

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