Dataset

PB-1997C-lc2[3]

Chemical Information

InChI	InChI=1S/C44H42N2O.2BrH/c1-3-32-29-46(28-31-14-8-5-9-15-31)23-22-34(32)24-41(46)44-37-19-11-17-33-16-10-18-36(42(33)37)43-38-25-35(47-2)20-21-40(38)45(27-39(43)44)26-30-12-6-4-7-13-30;;/h3-21,25,27,32,34,41,44H,1,22-24,26,28-29H2,2H3;2*1H/q+2;;/p-2/t32-,34-,41-,44+,46+;;/m0../s1
SMILES	C=C[C@H]1C[N@+]2(CC3=CC=CC=C3)CC[C@H]1C[C@H]2[C@H]1C2=C(C3=C4C1=CC=CC4=CC=C3)C1=CC(OC)=CC=C1[N+](CC1=CC=CC=C1)=C2.[Br-].[Br-]
InChI Key	GJBURZKPSWZYMQ-ZHNVPAJQSA-L

Data and Resources

• PB-1997C-lc2[3]HTML
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• heteronuclear-singl...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p123.s1253.d5389
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source	https://nmrxiv.org/D5389
Version
Author
Maintainer
Language	english
MetadataPublished	2025-07-14T11:11:40.000000Z
Related Molecule

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : Z847801_0325 (PA BBO 600S3 BB-H-D-05 Z) Temperature : 297.7543 K magnetic field strength : 14.105579308752667 Tesla number of scans : 1 scans nuclear magnetic resonance pulse sequence : hsqcetgpsisp2.2 Spectral Width : [16.010068472848, 199.997000269865] number of data points : 4 points relaxation time measurement : 2 seconds

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