C91H50F3NO3S22

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/C90H50NS21.CHF3O3S/c1-91-32-30-49(31-33-91)77-42-54(61-18-21-66(100-61)82-47-55(62-19-22-64(101-62)78-43-50(57-10-2-34-92-57)84(107-78)70-14-6-38-96-70)89(111-82)75-28-25-67(104-75)80-45-52(59-12-4-36-94-59)86(109-80)72-16-8-40-98-72)88(106-77)74-27-24-69(103-74)83-48-56(63-20-23-65(102-63)79-44-51(58-11-3-35-93-58)85(108-79)71-15-7-39-97-71)90(112-83)76-29-26-68(105-76)81-46-53(60-13-5-37-95-60)87(110-81)73-17-9-41-99-73;2-1(3,4)8(5,6)7/h2-48H,1H3;(H,5,6,7)/q+1;/p-1, and canonical SMILES descriptor[cheminf_000007]: FC(S(=O)(=O)[O-])(F)F.C[n+]1ccc(cc1)c1sc(c(c1)c1ccc(s1)c1sc(c(c1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1, 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]:

CC(O)=O

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-58977

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:0000596 | distortionless enhancement with polarization transfer (DEPT)

CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)

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

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

CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

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

CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

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分子[CHEBI_25367]相关联的物理化学实体[CHEBI_24431]。
该分子[CHEBI_25367]可通过以下结构描述符[cheminf_000085]进行表征：
InChI描述符[cheminf_000113]：InChI=1S/C90H50NS21.CHF3O3S/c1-91-32-30-49(31-33-91)77-42-54(61-18-21-66(100-61)82-47-55(62-19-22-64(101-62)78-43-50(57-10-2-34-92-57)84(107-78)70-14-6-38-96-70)89(111-82)75-28-25-67(104-75)80-45-52(59-12-4-36-94-59)86(109-80)72-16-8-40-98-72)88(106-77)74-27-24-69(103-74)83-48-56(63-20-23-65(102-63)79-44-51(58-11-3-35-93-58)85(108-79)71-15-7-39-97-71)90(112-83)76-29-26-68(105-76)81-46-53(60-13-5-37-95-60)87(110-81)73-17-9-41-99-73;2-1(3,4)8(5,6)7/h2-48H,1H3;(H,5,6,7)/q+1;/p-1
及标准化SMILES描述符[cheminf_000007]：FC(S(=O)(=O)[O-])(F)F.C[n+]1ccc(cc1)c1sc(c(c1)c1ccc(s1)c1sc(c(c1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1
同时该分子还可通过IUPAC命名[cheminf_000107]表征：无。

该物理化学实体[CHEBI_24431]包含一种溶剂组分[CHEBI_46787]，其可通过标准化SMILES描述符[cheminf_000007]表征为：CC(O)=O。

该物理化学实体[CHEBI_24431]在研究数据存储库chemotion（www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR）中注册的样本编号为：CRS-58977。

该物理化学实体[CHEBI_24431]可通过以下物理描述符[CHEMINF_000025]进行表征：
熔点描述符[CHEMINF_000256]：无相关数据
沸点描述符[CHEMINF_000257]：无相关数据
折射率描述符[CHEMINF_000253]：无相关数据

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:0000596 | 无畸变极化转移增强谱（DEPT）
CHMO:0001150 | 1H-1H相关谱（1H-1H COSY）
CHMO:0000595 | 13C核磁共振波谱法（13C NMR）
CHMO:0000593 | 1H核磁共振波谱法（1H NMR）
CHMO:0000596 | 无畸变极化转移增强谱（DEPT）
CHMO:0001148 | 1H-13C异核多键相干谱（13C-1H HMBC）
CHMO:0000597 | 19F核磁共振波谱法（19F NMR）
CHMO:0001146 | 1H-13C异核单量子相干谱（1H-13C HSQC）

该物理化学实体[CHEBI_24431]已被存入卡尔斯鲁厄理工学院（KIT）的分子档案库，其对应样本编号为：

所用本体包括：
CHEBI：化学实体生物兴趣库（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
OBI：生物调查本体