Dataset

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

Chemical Info

InChI	InChI=1S/C115H120F15N7O/c1-99(2,3)61-31-41-81-71(51-61)72-52-62(100(4,5)6)32-42-82(72)133(81)92-91(97-131-132-98(138-97)109(116,117)110(118,119)111(120,121)112(122,123)113(124,125)114(126,127)115(128,129)130)93(134-83-43-33-63(101(7,8)9)53-73(83)74-54-64(102(10,11)12)34-44-84(74)134)95(136-87-47-37-67(105(19,20)21)57-77(87)78-58-68(106(22,23)24)38-48-88(78)136)96(137-89-49-39-69(107(25,26)27)59-79(89)80-60-70(108(28,29)30)40-50-90(80)137)94(92)135-85-45-35-65(103(13,14)15)55-75(85)76-56-66(104(16,17)18)36-46-86(76)135/h31-60H,1-30H3
SMILES	FC(C(c1nnc(o1)c1c(n2c3ccc(cc3c3c2ccc(c3)C(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)(F)F)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F
InChI Key	XDXOSEBPTLONMM-UHFFFAOYSA-N
Exact Mass	1901.206 g/mol

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/XDXOSEBPTLONMM-UHFFFAOYSA-N/CHMO0001146
License URL
Source	https://www.chemotion-repository.net/inchikey/XDXOSEBPTLONMM-UHFFFAOYSA-N/CHMO0001146
Version
Author	Céline Leonhardt
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:20:43.161384
MetadataModified	2024-09-23T09:23:01.734195
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 : 12.16 instrument : spect label : CEL-200 id : 86121 Solvent : chloroform-D1 (CDCl3)

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