Pinoresinol Biphenyl Acetate (C48 H50 O16)

bmse010096 Data

Entry STAR file: bmse010096.str

NMR-STAR interactive viewer

Authors: Sally Ralph, John Ralph, Larry L. Landucci

From: NMR Database of Lignin and Cell Wall Model Compounds.

Natural Isotopic formula weight: 882.901

This is of the category: Tetramers

Concentration: 14 mg/ml (Source: John Pew)

Spectrometer: Bruker WM - 250 MHz

Solvent: CDCl3
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	20.47	4
C2	AcMe	20.47	4
C3	AcMe	20.67	4
C4	AcMe	20.67	4
C35	AB	54.28	1
C36	AB	54.28	1
C33	BB	54.37	1
C34	BB	54.37	1
C5	OMe	55.96	4
C6	OMe	55.96	4
C7	OMe	56.17	4
C8	OMe	56.17	4
C21	AG	71.95	1
C22	AG	71.95	1
C19	BG	72.05	1
C20	BG	72.05	1
C45	AA	85.49	1
C46	AA	85.49	1
C43	BA	85.49	1
C44	BA	85.49	1
C17	A2	109.40	1
C18	A2	109.40	1
C15	B2	109.89	1
C16	B2	109.89	1
C9	B6	117.96	1
C10	B6	117.96	1
C13	A6	119.79	1
C14	A6	119.79	1
C11	B5	122.76	1
C12	B5	122.76	1
C31	A5	131.38	1
C32	A5	131.38	1
C47	A4	136.93	1
C48	A4	136.93	1
C37	B4	139.13	1
C38	B4	139.13	1
C29	A1	139.40	1
C30	A1	139.40	1
C27	B1	140.02	1
C28	B1	140.02	1
C41	A3	151.24	1
C42	A3	151.24	1
C39	B3	151.51	1
C40	B3	151.51	1
C25	AAcC=O	168.71	1
C26	AAcC=O	168.71	1
C23	BAcC=O	169.08	1
C24	BAcC=O	169.08	1

Solvent: acetone
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	20.42	4
C2	AcMe	20.42	4
C3	AcMe	20.49	4
C4	AcMe	20.49	4
C35	AB	55.40	1
C36	AB	55.40	1
C33	BB	55.40	1
C34	BB	55.40	1
C5	OMe	56.22	4
C6	OMe	56.22	4
C7	OMe	56.47	4
C8	OMe	56.47	4
C21	AG	72.62	1
C22	AG	72.62	1
C19	BG	72.62	1
C20	BG	72.62	1
C45	AA	86.17	1
C46	AA	86.17	1
C43	BA	86.17	1
C44	BA	86.17	1
C17	A2	110.55	1
C18	A2	110.55	1
C15	B2	111.09	1
C16	B2	111.09	1
C9	B6	118.62	1
C10	B6	118.62	1
C13	A6	120.26	1
C14	A6	120.26	1
C11	B5	123.47	1
C12	B5	123.47	1
C31	A5	132.09	1
C32	A5	132.09	1
C47	A4	137.76	1
C48	A4	137.76	1
C37	B4	140.12	1
C38	B4	140.12	1
C29	A1	141.07	1
C30	A1	141.07	1
C27	B1	141.80	1
C28	B1	141.80	1
C41	A3	152.27	1
C42	A3	152.27	1
C39	B3	152.59	1
C40	B3	152.59	1
C25	AAcC=O	168.83	1
C26	AAcC=O	168.83	1
C23	BAcC=O	169.02	1
C24	BAcC=O	169.02	1
H67	AcMe	2.00	4
H65	AcMe	2.00	4
H66	AcMe	2.00	4
H69	AcMe	2.00	4
H68	AcMe	2.00	4
H70	AcMe	2.00	4
H73	AcMe	2.21	4
H71	AcMe	2.21	4
H72	AcMe	2.21	4
H75	AcMe	2.21	4
H74	AcMe	2.21	4
H76	AcMe	2.21	4
H77	OMe	3.80	4
H78	OMe	3.80	4
H79	OMe	3.80	4
H81	OMe	3.80	4
H80	OMe	3.80	4
H82	OMe	3.80	4
H84	OMe	3.84	4
H85	OMe	3.84	4
H83	OMe	3.84	4
H86	OMe	3.84	4
H88	OMe	3.84	4
H87	OMe	3.84	4
H109	AB	3.14	1
H110	AB	3.14	1
H107	BB	3.14	1
H108	BB	3.14	1
H104	AG2	4.28	1
H106	AG2	4.28	1
H100	BG2	4.28	1
H102	BG2	4.28	1
H113	AA	4.80	1
H114	AA	4.80	1
H111	BA	4.80	1
H112	BA	4.80	1

Solvent: DMSO
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	20.19	4
C2	AcMe	20.19	4
C3	AcMe	21.16	4
C4	AcMe	21.16	4
C35	AB	54.57	1
C36	AB	54.57	1
C33	BB	54.57	1
C34	BB	54.57	1
C5	OMe	56.52	4
C6	OMe	56.52	4
C7	OMe	56.82	4
C8	OMe	56.82	4
C21	AG	72.09	1
C22	AG	72.09	1
C19	BG	72.09	1
C20	BG	72.09	1
C45	AA	85.32	1
C46	AA	85.32	1
C43	BA	85.42	1
C44	BA	85.42	1
C17	A2	110.80	1
C18	A2	110.80	1
C15	B2	111.18	1
C16	B2	111.18	1
C9	B6	118.63	1
C10	B6	118.63	1
C13	A6	119.80	1
C14	A6	119.80	1
C11	B5	123.36	1
C12	B5	123.36	1
C31	A5	131.16	1
C32	A5	131.16	1
C47	A4	136.84	1
C48	A4	136.84	1
C37	B4	139.23	1
C38	B4	139.23	1
C29	A1	140.59	1
C30	A1	140.59	1
C27	B1	141.24	1
C28	B1	141.24	1
C41	A3	151.52	1
C42	A3	151.52	1
C39	B3	151.86	1
C40	B3	151.86	1
C25	AAcC=O	168.93	1
C26	AAcC=O	168.93	1
C23	BAcC=O	169.32	1
C24	BAcC=O	169.32	1