C128H66S32

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/C128H66S32/c1-19-67(129-49-1)97-103(73-25-7-55-135-73)119(153-113(97)83-31-13-61-141-83)89-41-37-79(147-89)109-111(81-39-43-91(149-81)121-105(75-27-9-57-137-75)99(69-21-3-51-131-69)115(155-121)85-33-15-63-143-85)127(159-125(109)95-47-45-93(151-95)123-107(77-29-11-59-139-77)101(71-23-5-53-133-71)117(157-123)87-35-17-65-145-87)128-112(82-40-44-92(150-82)122-106(76-28-10-58-138-76)100(70-22-4-52-132-70)116(156-122)86-34-16-64-144-86)110(80-38-42-90(148-80)120-104(74-26-8-56-136-74)98(68-20-2-50-130-68)114(154-120)84-32-14-62-142-84)126(160-128)96-48-46-94(152-96)124-108(78-30-12-60-140-78)102(72-24-6-54-134-72)118(158-124)88-36-18-66-146-88/h1-66H, and canonical SMILES descriptor[cheminf_000007]: c1csc(c1)c1c(c2cccs2)c(sc1c1cccs1)c1ccc(s1)c1c(sc(c1c1ccc(s1)c1sc(c(c1c1cccs1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1c1cccs1)c1cccs1)c1cccs1)c1sc(c(c1c1ccc(s1)c1sc(c(c1c1cccs1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1c1cccs1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1c1cccs1)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]:

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-51662

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:0000596 | distortionless enhancement with polarization transfer (DEPT)

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

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

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

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

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

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]表征：
InChI描述符（InChI descriptor）[cheminf_000113]：InChI=1S/C128H66S32/c1-19-67(129-49-1)97-103(73-25-7-55-135-73)119(153-113(97)83-31-13-61-141-83)89-41-37-79(147-89)109-111(81-39-43-91(149-81)121-105(75-27-9-57-137-75)99(69-21-3-51-131-69)115(155-121)85-33-15-63-143-85)127(159-125(109)95-47-45-93(151-95)123-107(77-29-11-59-139-77)101(71-23-5-53-133-71)117(157-123)87-35-17-65-145-87)128-112(82-40-44-92(150-82)122-106(76-28-10-58-138-76)100(70-22-4-52-132-70)116(156-122)86-34-16-64-144-86)110(80-38-42-90(148-80)120-104(74-26-8-56-136-74)98(68-20-2-50-130-68)114(154-120)84-32-14-62-142-84)126(160-128)96-48-46-94(152-96)124-108(78-30-12-60-140-78)102(72-24-6-54-134-72)118(158-124)88-36-18-66-146-88/h1-66H，标准SMILES描述符（canonical SMILES descriptor）[cheminf_000007]：c1csc(c1)c1c(c2cccs2)c(sc1c1cccs1)c1ccc(s1)c1c(sc(c1c1ccc(s1)c1sc(c(c1c1cccs1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1c1cccs1)c1cccs1)c1cccs1)c1sc(c(c1c1ccc(s1)c1sc(c(c1c1cccs1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1c1cccs1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1c1cccs1)c1cccs1)c1cccs1，以及IUPAC名称（IUPAC name）[cheminf_000107]：无。

该物理化学实体[CHEBI_24431]包含组分溶剂（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]在研究数据仓储（research data repository）chemotion（www.chemotion-repository.net，https://doi.org/10.25504/FAIRsharing.iagXcR）中的注册样本ID为：CRS-51662

该物理化学实体[CHEBI_24431]可通过以下物理描述符（physical descriptors）[CHEMINF_000025]表征：
熔点描述符（Melting point descriptor）[CHEMINF_000256]：无数据
沸点描述符（Boiling point descriptor）[CHEMINF_000257]：无数据
折射率描述符（Refractive index descriptor）[CHEMINF_000253]：无数据

该物理化学实体[CHEBI_24431]还可通过以下检测实验（assays）[OBI:0000070][CHMO:0001133]表征：
CHMO:0000596 | 极化转移无畸变增强谱（DEPT，distortionless enhancement with polarization transfer）
CHMO:0000596 | 极化转移无畸变增强谱（DEPT）
CHMO:0001146 | 1H-13C异核单量子相干谱（1H-13C HSQC）
CHMO:0001148 | 1H-13C异核多键相干谱（13C-1H HMBC）
CHMO:0001150 | 1H-1H相关光谱（1H-1H COSY）
CHMO:0000593 | 1H核磁共振波谱法（1H NMR）
CHMO:0000595 | 13C核磁共振波谱法（13C NMR）

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）分子档案库，其对应的样本ID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（chemical information ontology，即关于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）