Dataset

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

Chemical Info

InChI	InChI=1S/C117H131N7O/c1-66-54-67(2)99(68(3)55-66)106-118-119-107(125-106)100-101(120-89-44-34-69(108(4,5)6)56-79(89)80-57-70(109(7,8)9)35-45-90(80)120)103(122-93-48-38-73(112(16,17)18)60-83(93)84-61-74(113(19,20)21)39-49-94(84)122)105(124-97-52-42-77(116(28,29)30)64-87(97)88-65-78(117(31,32)33)43-53-98(88)124)104(123-95-50-40-75(114(22,23)24)62-85(95)86-63-76(115(25,26)27)41-51-96(86)123)102(100)121-91-46-36-71(110(10,11)12)58-81(91)82-59-72(111(13,14)15)37-47-92(82)121/h34-65H,1-33H3
SMILES	Cc1cc(C)c(c(c1)C)c1nnc(o1)c1c(n2c3ccc(cc3c3c2ccc(c3)C(C)(C)C)C(C)(C)C)c(n2c3ccc(cc3c3c2ccc(c3)C(C)(C)C)C(C)(C)C)c(c(c1n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C
InChI Key	WXHMNOQIQWVVDD-UHFFFAOYSA-N
Exact Mass	1651.338 g/mol

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/WXHMNOQIQWVVDD-UHFFFAOYSA-N/CHMO0001146
License URL
Source	https://www.chemotion-repository.net/inchikey/WXHMNOQIQWVVDD-UHFFFAOYSA-N/CHMO0001146
Version
Author	Céline Leonhardt
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:20:29.917178
MetadataModified	2024-09-23T09:23:01.151973
MetadataPublished	2024-04-22

Field	Value
Measurement Technique	1H–13C heteronuclear single quantum coherence
Measurement Variables	temperature : 298.0 K PULPROG : hsqcedetgp number of scans : 2 scans title : Nov20-2021-braese date : 20211120 starting time : 9.46 instrument : spect label : CEL-196 id : 86112 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
No additional information available for this Dataset.