Dataset

Cpd1[Cpd1_SelTOCSY_4p87]

This dataset contains NMR spectra obtained for the sample -Cpd1 Nucleus: 13C NMR Solvent: MeOD NMR Probe: Z75004_0010 (CP DCH 600S3 C/H-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.0421 Observed Frequency: 150.907838 Magnetic Field Strength: 14.093333258098097 Number of Scans: 36598 NMR Pulse Sequence: zgig Spectral Width: 220.861073299291 Number of Data Points: 32768 Relaxation Delay: 1 Observed Frequency: 150.92443786218 Nucleus: 1H NMR Solvent: MeOD NMR Probe: Z164845_0003 (CP2.1 TCI 1100SA H/C/N-D-03 Z) NMR Pulse Sequence: 1d Temperature: 294.1522 Observed Frequency: 1100.66 Magnetic Field Strength: 25.850755746804197 Number of Scans: 128 NMR Pulse Sequence: zg Spectral Width: 15.664508791554 Number of Data Points: 262144 Relaxation Delay: 1.5 Observed Frequency: 1100.665175 Nucleus: 1H,13C NMR Solvent: MeOD NMR Probe: Z164845_0003 (CP2.1 TCI 1100SA H/C/N-D-03 Z) NMR Pulse Sequence: hmbc Temperature: 294.1516 Observed Frequency: 1100.66,276.761177132 Magnetic Field Strength: 25.850755746804197 Number of Scans: 16 NMR Pulse Sequence: hmbcetgpl3nd Spectral Width: 10.8159747010937,200.714569619525 Number of Data Points: 5120,1024 Relaxation Delay: 2 Observed Frequency: 1100.664732838,276.78885325 Nucleus: 1H,13C NMR Solvent: MeOD NMR Probe: Z164845_0003 (CP2.1 TCI 1100SA H/C/N-D-03 Z) NMR Pulse Sequence: hsqc Temperature: 294.1478 Observed Frequency: 1100.66,276.761177132 Magnetic Field Strength: 25.850755746804197 Number of Scans: 16 NMR Pulse Sequence: hsqcetgpsisp2.2 Spectral Width: 10.8159703747242,164.224295664552 Number of Data Points: 8192,512 Relaxation Delay: 1.5 Observed Frequency: 1100.665173102,276.783318026171 Nucleus: 1H,1H NMR Solvent: MeOD NMR Probe: Z164845_0003 (CP2.1 TCI 1100SA H/C/N-D-03 Z) NMR Pulse Sequence: noesy Temperature: 294.1515 Observed Frequency: 1100.66,1100.66 Magnetic Field Strength: 25.850755746804197 Number of Scans: 16 NMR Pulse Sequence: noesygpphzs Spectral Width: 10.8159747010937,10.9462876492997 Number of Data Points: 6144,512 Relaxation Delay: 1.5 Observed Frequency: 1100.664732838,1100.664732838 Nucleus: 1H NMR Solvent: MeOD NMR Probe: Z164845_0003 (CP2.1 TCI 1100SA H/C/N-D-03 Z) NMR Pulse Sequence: null Temperature: 294.1493 Observed Frequency: 1100.66 Magnetic Field Strength: 25.850755746804197 Number of Scans: 16 NMR Pulse Sequence: seldigpzs Spectral Width: 15.664508791554 Number of Data Points: 262144 Relaxation Delay: 1 Observed Frequency: 1100.665175 Nucleus: 1H NMR Solvent: MeOD NMR Probe: Z164845_0003 (CP2.1 TCI 1100SA H/C/N-D-03 Z) NMR Pulse Sequence: null Temperature: 294.1501 Observed Frequency: 1100.66 Magnetic Field Strength: 25.850755746804197 Number of Scans: 16 NMR Pulse Sequence: seldigpzs Spectral Width: 15.664508791554 Number of Data Points: 262144 Relaxation Delay: 1 Observed Frequency: 1100.665175 Nucleus: 1H NMR Solvent: MeOD NMR Probe: Z164845_0003 (CP2.1 TCI 1100SA H/C/N-D-03 Z) NMR Pulse Sequence: null Temperature: 294.1501 Observed Frequency: 1100.66 Magnetic Field Strength: 25.850755746804197 Number of Scans: 16 NMR Pulse Sequence: seldigpzs Spectral Width: 15.664508791554 Number of Data Points: 262144 Relaxation Delay: 1 Observed Frequency: 1100.665175 Nucleus: 1H NMR Solvent: MeOD NMR Probe: Z164845_0003 (CP2.1 TCI 1100SA H/C/N-D-03 Z) NMR Pulse Sequence: null Temperature: 294.149 Observed Frequency: 1100.66 Magnetic Field Strength: 25.850755746804197 Number of Scans: 16 NMR Pulse Sequence: seldigpzs Spectral Width: 15.664508791554 Number of Data Points: 262144 Relaxation Delay: 1 Observed Frequency: 1100.665175 Nucleus: 1H NMR Solvent: MeOD NMR Probe: Z164845_0003 (CP2.1 TCI 1100SA H/C/N-D-03 Z) NMR Pulse Sequence: null Temperature: 294.1502 Observed Frequency: 1100.66 Magnetic Field Strength: 25.850755746804197 Number of Scans: 16 NMR Pulse Sequence: seldigpzs Spectral Width: 15.664508791554 Number of Data Points: 262144 Relaxation Delay: 1 Observed Frequency: 1100.665175 Nucleus: 1H NMR Solvent: MeOD NMR Probe: Z164845_0003 (CP2.1 TCI 1100SA H/C/N-D-03 Z) NMR Pulse Sequence: null Temperature: 294.1499 Observed Frequency: 1100.66 Magnetic Field Strength: 25.850755746804197 Number of Scans: 16 NMR Pulse Sequence: seldigpzs Spectral Width: 15.664508791554 Number of Data Points: 262144 Relaxation Delay: 1 Observed Frequency: 1100.665175 Nucleus: 1H NMR Solvent: MeOD NMR Probe: Z164845_0003 (CP2.1 TCI 1100SA H/C/N-D-03 Z) NMR Pulse Sequence: null Temperature: 294.1493 Observed Frequency: 1100.66 Magnetic Field Strength: 25.850755746804197 Number of Scans: 16 NMR Pulse Sequence: seldigpzs Spectral Width: 15.664508791554 Number of Data Points: 262144 Relaxation Delay: 1 Observed Frequency: 1100.665175 Nucleus: 1H NMR Solvent: MeOD NMR Probe: Z164845_0003 (CP2.1 TCI 1100SA H/C/N-D-03 Z) NMR Pulse Sequence: null Temperature: 294.1494 Observed Frequency: 1100.66 Magnetic Field Strength: 25.850755746804197 Number of Scans: 16 NMR Pulse Sequence: seldigpzs Spectral Width: 15.664508791554 Number of Data Points: 262144 Relaxation Delay: 1 Observed Frequency: 1100.665175 Nucleus: 1H NMR Solvent: MeOD NMR Probe: Z164845_0003 (CP2.1 TCI 1100SA H/C/N-D-03 Z) NMR Pulse Sequence: null Temperature: 294.1472 Observed Frequency: 1100.66 Magnetic Field Strength: 25.850755746804197 Number of Scans: 16 NMR Pulse Sequence: seldigpzs Spectral Width: 15.664508791554 Number of Data Points: 262144 Relaxation Delay: 1 Observed Frequency: 1100.665175 Nucleus: 1H NMR Solvent: MeOD NMR Probe: Z164845_0003 (CP2.1 TCI 1100SA H/C/N-D-03 Z) NMR Pulse Sequence: null Temperature: 294.1492 Observed Frequency: 1100.66 Magnetic Field Strength: 25.850755746804197 Number of Scans: 16 NMR Pulse Sequence: seldigpzs Spectral Width: 15.664508791554 Number of Data Points: 262144 Relaxation Delay: 1 Observed Frequency: 1100.665175 Nucleus: 1H NMR Solvent: MeOD NMR Probe: Z164845_0003 (CP2.1 TCI 1100SA H/C/N-D-03 Z) NMR Pulse Sequence: null Temperature: 294.1496 Observed Frequency: 1100.66 Magnetic Field Strength: 25.850755746804197 Number of Scans: 16 NMR Pulse Sequence: seldigpzs Spectral Width: 15.664508791554 Number of Data Points: 262144 Relaxation Delay: 1 Observed Frequency: 1100.665175

Chemical Information

Molecular Image
InChI InChI=1S/C82H116O34/c1-77(2)30-41-40-20-21-49-79(5)26-25-50(78(3,4)48(79)24-27-81(49,7)80(40,6)28-29-82(41,76(101)102)31-51(77)111-53(88)23-19-39-16-12-9-13-17-39)112-74-69(64(99)66(113-72-62(97)58(93)54(89)42(32-83)106-72)46(110-74)36-103-52(87)22-18-38-14-10-8-11-15-38)115-70-65(100)67(47(37-104-70)109-71-61(96)57(92)45(35-86)105-71)114-75-68(60(95)56(91)44(34-85)108-75)116-73-63(98)59(94)55(90)43(33-84)107-73/h8-20,22-23,41-51,54-75,83-86,89-100H,21,24-37H2,1-7H3,(H,101,102)/b22-18+,23-19+/t41-,42?,43?,44?,45+,46?,47+,48-,49+,50-,51-,54+,55+,56+,57-,58?,59?,60?,61?,62-,63-,64?,65-,66+,67?,68-,69-,70-,71+,72-,73-,74-,75-,79-,80+,81+,82+/m0/s1
SMILES CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC(COC(=O)/C=C/C7=CC=CC=C7)[C@@H](O[C@@H]7OC(CO)[C@@H](O)C(O)[C@@H]7O)C(O)[C@@H]6O[C@@H]6OC[C@@H](O[C@H]7O[C@H](CO)[C@H](O)C7O)C(O[C@@H]7OC(CO)[C@@H](O)C(O)[C@@H]7O[C@@H]7OC(CO)[C@@H](O)C(O)[C@@H]7O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C[C@@H]1OC(=O)/C=C/C1=CC=CC=C1
InChI Key YFTTZCNFDGEUCR-RQPGGLEDSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p163.s1648.d7366
License URL
Source https://nmrxiv.org/D7366
Version
Author D Rebollar-Ramos, A. Roy, JB Friesen, G Harris, SN Chen, M Chan,S He, G Liu, W Zhu, L Banadyga, J McAlpine, M Chrétien, M Mbikay, G Pauli
Maintainer
Language english
MetadataPublished 2026-05-23T01:15:16.000000Z
Related Molecule
Field Value
Measurement Technique
Measurement Variables
NMR solvent : MeOD

acquisition nucleus : ['1H']

NMR spectrum by dimensionality : 1

NMR probe : Z164845_0003 (CP2.1 TCI 1100SA H/C/N-D-03 Z)

Temperature : 294.1496 K

magnetic field strength : 25.850755746804197 Tesla

number of scans : 16 scans

nuclear magnetic resonance pulse sequence : seldigpzs

Spectral Width : 15.664508791554

number of data points : 262144 points

relaxation time measurement : 1 seconds

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