Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C138H114N12O10/c1-7-9-11-13-15-33-79-159-133-123(139-111-43-29-31-45-113(111)149-133)77-75-121-119(145-125-81-103(91-35-21-17-22-36-91)105(83-127(125)147-121)93-39-25-19-26-40-93)73-71-117-115(141-129-85-107(95-53-61-99(62-54-95)135(151)155-3)109(87-131(129)143-117)97-57-65-101(66-58-97)137(153)157-5)69-51-89-47-49-90(50-48-89)52-70-116-118(144-132-88-110(98-59-67-102(68-60-98)138(154)158-6)108(86-130(132)142-116)96-55-63-100(64-56-96)136(152)156-4)72-74-120-122(76-78-124-134(160-80-34-16-14-12-10-8-2)150-114-46-32-30-44-112(114)140-124)148-128-84-106(94-41-27-20-28-42-94)104(82-126(128)146-120)92-37-23-18-24-38-92/h17-32,35-78,81-88H,7-16,33-34,79-80H2,1-6H3/b69-51+,70-52+,73-71+,74-72+,77-75+,78-76+
SMILES CCCCCCCCOc1nc2ccccc2nc1/C=C/c1nc2cc(c3ccccc3)c(cc2nc1/C=C/c1nc2cc(c3ccc(cc3)C(=O)OC)c(cc2nc1/C=C/c1ccc(cc1)/C=C/c1nc2cc(c3ccc(cc3)C(=O)OC)c(cc2nc1/C=C/c1nc2cc(c3ccccc3)c(cc2nc1/C=C/c1nc2ccccc2nc1OCCCCCCCC)c1ccccc1)c1ccc(cc1)C(=O)OC)c1ccc(cc1)C(=O)OC)c1ccccc1
InChI Key PUECKUBSTSEMFV-JZCOKTKISA-N
Molecular Formula C138H114N12O10
Exact Mass 2100.456 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PUECKUBSTSEMFV-JZCOKTKISA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/PUECKUBSTSEMFV-JZCOKTKISA-N/CHMO0001146
Version
Author Jérôme Klein
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T06:34:32.506272
MetadataModified 2024-09-07T22:10:39.164099
MetadataPublished 2022-04-17
Field Value
Measurement Technique 1H–13C heteronuclear single quantum coherence
Measurement Variables
Data-Source Molecule ID Data-Source
163197205 PubChem
The data in this table is sourced from UniChem at EBI.