Dataset

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

Chemical Info

InChI	InChI=1S/C107H120N6/c1-98(2,3)62-31-41-83-72(51-62)73-52-63(99(4,5)6)32-42-84(73)109(83)93-82(61-108)94(110-85-43-33-64(100(7,8)9)53-74(85)75-54-65(101(10,11)12)34-44-86(75)110)96(112-89-47-37-68(104(19,20)21)57-78(89)79-58-69(105(22,23)24)38-48-90(79)112)97(113-91-49-39-70(106(25,26)27)59-80(91)81-60-71(107(28,29)30)40-50-92(81)113)95(93)111-87-45-35-66(102(13,14)15)55-76(87)77-56-67(103(16,17)18)36-46-88(77)111/h31-60H,1-30H3
SMILES	N#Cc1c(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)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C
InChI Key	MXHYQOWIOCQRCN-UHFFFAOYSA-N
Exact Mass	1490.138 g/mol

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/MXHYQOWIOCQRCN-UHFFFAOYSA-N/CHMO0001146
License URL
Source	https://www.chemotion-repository.net/inchikey/MXHYQOWIOCQRCN-UHFFFAOYSA-N/CHMO0001146
Version
Author	Céline Leonhardt
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:20:59.816861
MetadataModified	2024-09-23T09:23:03.592660
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 : Aug12-2021-braese date : 20210812 starting time : 23.16 instrument : spect label : CEL-125 id : 79296 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
SCHEMBL20278728	SureChEMBL
135132592	PubChem
The data in this table is sourced from UniChem at EBI.