(3aR,11bS)-11-fluoro-11b-methyl-2,3,3a,11b-tetrahydro-1H-cyclopenta[l]phenanthren-1-one

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C18H15FO/c1-18-14(9-10-16(18)20)12-6-3-2-5-11(12)13-7-4-8-15(19)17(13)18/h2-8,14H,9-10H2,1H3/t14-,18-/m1/s1, and canonical SMILES descriptor[cheminf_000007]: Fc1cccc2-c3ccccc3[C@@H]3[C@](c12)(C)C(=O)CC3, and by the IUPAC name[cheminf_000107]: .

The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:

The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-57683

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]:
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:

The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:

CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)

CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)

CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)

CHMO:0000498 | high-resolution mass spectrometry (HRMS)

The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:

Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigations

本数据集对应一种与某分子 (molecule)[CHEBI_25367]相关联的物理化学实体 (physical chemical entity)[CHEBI_24431]。
该分子[CHEBI_25367]可通过以下结构描述符 (structural descriptors)[cheminf_000085]进行表征：
InChI描述符[cheminf_000113]：InChI=1S/C18H15FO/c1-18-14(9-10-16(18)20)12-6-3-2-5-11(12)13-7-4-8-15(19)17(13)18/h2-8,14H,9-10H2,1H3/t14-,18-/m1/s1，标准SMILES描述符[cheminf_000007]：Fc1cccc2-c3ccccc3[C@@H]3[C@](c12)(C)C(=O)CC3，以及IUPAC命名[cheminf_000107]：。
该物理化学实体[CHEBI_24431]包含溶剂组分 (component solvent)[CHEBI_46787]，其可通过标准SMILES描述符[cheminf_000007]表征：。
该物理化学实体[CHEBI_24431]在科研数据仓储chemotion（www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR）中登记的样本编号为：CRS-57683。
该物理化学实体[CHEBI_24431]可通过以下物理属性描述符[CHEMINF_000025]表征：
熔点描述符[CHEMINF_000256]：
沸点描述符[CHEMINF_000257]：
折射率描述符[CHEMINF_000253]：
该物理化学实体[CHEBI_24431]还可通过以下检测实验[OBI:0000070][CHMO:0001133]进行表征：
CHMO:0000597 | 19F核磁共振波谱法 (19F NMR)
CHMO:0000763 | 衰减全反射傅里叶变换红外光谱法 (ATR-FTIR)
CHMO:0000593 | 1H核磁共振波谱法 (1H NMR)
CHMO:0000595 | 13C核磁共振波谱法 (13C NMR)
CHMO:0002136 | 手性固定相高效液相色谱法 (CSP HPLC)
CHMO:0000498 | 高分辨质谱法 (HRMS)
该物理化学实体[CHEBI_24431]已被存入卡尔斯鲁厄理工学院 (Karlsruhe Institute of Technology, KIT) 的分子档案库，对应的样本编号为：
所用本体包括：
CHEBI - 生物感兴趣化学实体 (Chemical Entities of Biological Interest)
CHEMINF - 化学信息本体（用于描述化学实体的信息实体）
CHMO - 化学方法本体 (Chemical Methods Ontology)
OBI - 生物调查本体 (Ontology for Biomedical Investigations)