Dataset

12a_JCAMP.

This dataset contains NMR spectra obtained for the sample -12a_JCAMP date: 2014/02/10 09:33:53.000 isFt: true name: 12a_HEE295 type: NMR SPECTRUM isFid: false lastX: -789.614764666 title: HEE295_20140210_02.1H firstX: 6394.293281314 nucleus: 1H solvent: cdcl3 dataClass: XYDATA dimension: 1 isComplex: false experiment: null pulseSequence: s2pul numberOfPoints: 65536 acquisitionMode: SIMULTANEOUS originFrequency: 399.8146759 acquisitionScheme: undefined date: 2014/02/10 11:22:19.000 isFt: true name: 12a_HEE295 type: NMR SPECTRUM isFid: false lastX: -1441.16266348 title: HEE295_20140210_02.13C firstX: 23558.83733652 nucleus: 13C solvent: cdcl3 dataClass: XYDATA dimension: 1 isComplex: false experiment: null pulseSequence: s2pul numberOfPoints: 65536 acquisitionMode: SIMULTANEOUS originFrequency: 100.5438351 acquisitionScheme: undefined

Chemical Info

molecular Image
InChI InChI=1S/C17H30O3/c1-5-6-7-8-9-10-11-15-14(18)12-13-16(19-15)20-17(2,3)4/h12-13,15-16H,5-11H2,1-4H3
SMILES [CH:1]1=[CH:2][CH:3]([O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[O:4][CH:5]([CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH3:15])[C:6]1=[O:7]
InChI Key BMHCBBLRQFEKMM-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p57.s351.d1885
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1885
Version
Author Toni Ditfe, Dr. Eileen Bette, Dr. Haider N. Sultani, Dr. Alexander Otto, Prof. Dr. Ludger A. Wessjohann, Dr. Norbert Arnold, Prof. Dr. Bernhard Westermann
Maintainer
Language english
MetadataCreated 2024-05-15T09:29:10.536228
MetadataModified 2025-02-03T16:26:58.980431
MetadataPublished 2024-01-19 09:20:10
Field Value
No additional information available for this Dataset.
Data-Source Molecule ID Data-Source
No additional information available for this Dataset.