Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C114H120F5N7O/c1-105(2,3)61-31-41-81-71(51-61)72-52-62(106(4,5)6)32-42-82(72)122(81)98-92(104-121-120-103(127-104)91-93(115)95(117)97(119)96(118)94(91)116)99(123-83-43-33-63(107(7,8)9)53-73(83)74-54-64(108(10,11)12)34-44-84(74)123)101(125-87-47-37-67(111(19,20)21)57-77(87)78-58-68(112(22,23)24)38-48-88(78)125)102(126-89-49-39-69(113(25,26)27)59-79(89)80-60-70(114(28,29)30)40-50-90(80)126)100(98)124-85-45-35-65(109(13,14)15)55-75(85)76-56-66(110(16,17)18)36-46-86(76)124/h31-60H,1-30H3
SMILES	Fc1c(F)c(c2nnc(o2)c2c(n3c4ccc(cc4c4c3ccc(c4)C(C)(C)C)C(C)(C)C)c(n3c4ccc(cc4c4c3ccc(c4)C(C)(C)C)C(C)(C)C)c(c(c2n2c3ccc(cc3c3c2ccc(c3)C(C)(C)C)C(C)(C)C)n2c3ccc(cc3c3c2ccc(c3)C(C)(C)C)C(C)(C)C)n2c3ccc(cc3c3c2ccc(c3)C(C)(C)C)C(C)(C)C)c(c(c1F)F)F
InChI Key	JJCSWCBTTYWIMA-UHFFFAOYSA-N
Exact Mass	1699.211 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/JJCSWCBTTYWIMA-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/JJCSWCBTTYWIMA-UHFFFAOYSA-N/CHMO0000595
Version
Author	Céline Leonhardt
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:21:16.630656
MetadataModified	2024-09-23T09:23:04.168109
MetadataPublished	2024-04-22

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	temperature : 298 K PULPROG : hsqcedetgp number of scans : 2 scans title : Nov20-2021-braese date : 20211120 starting time : 11.01 Version : 0 instrument : spect label : CEL-198 id : 86116 Solvent : chloroform-D1 (CDCl3)

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