Phenylcoumaran Biphenyl Acetate (C44 H50 O10)

bmse010098 Data

Entry STAR file: bmse010098.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: 738.8618

This is of the category: Tetramers

Concentration: 100 mg/ml (Source: John Pew)

Spectrometer: Bruker WM - 250 MHz

Solvent: CDCl3
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	BG	13.75	1
C2	BG	13.75	1
C3	G	17.71	1
C4	G	17.71	1
C5	AcMe	20.26	1
C6	AcMe	20.26	1
C11	BB	24.92	1
C12	BB	24.92	1
C13	BA	37.91	1
C14	BA	37.91	1
C23	B	45.76	1
C24	B	45.76	1
C7	OMe	55.85	4
C8	OMe	55.85	4
C9	OMe	56.00	4
C10	OMe	56.00	4
C39	A	92.66	1
C40	A	92.66	1
C17	B2	109.60	1
C18	B2	109.60	1
C21	A2	111.74	1
C22	A2	111.74	1
C15	B6	115.33	1
C16	B6	115.33	1
C19	A6	120.42	1
C20	A6	120.42	1
C29	A1	130.96	1
C30	A1	130.96	1
C27	B1	132.48	1
C28	B1	132.48	1
C33	A5	136.36	1
C34	A5	136.36	1
C43	A4	137.28	1
C44	A4	137.28	1
C31	B5	138.51	1
C32	B5	138.51	1
C35	B3	143.69	1
C36	B3	143.69	1
C37	A3	145.07	1
C38	A3	145.07	1
C41	B4	151.39	1
C42	B4	151.39	1
C25	AcC=O	168.36	1
C26	AcC=O	168.36	1

Solvent: acetone
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	BG	14.10	1
C2	BG	14.10	1
C3	G	18.49	1
C4	G	18.49	1
C5	AcMe	20.30	1
C6	AcMe	20.30	1
C11	BB	25.73	1
C12	BB	25.73	1
C13	BA	38.53	1
C14	BA	38.53	1
C23	B	46.82	1
C24	B	46.82	1
C7	OMe	56.43	4
C8	OMe	56.43	4
C9	OMe	56.48	4
C10	OMe	56.48	4
C39	A	92.74	1
C40	A	92.74	1
C17	B2	110.63	1
C18	B2	110.63	1
C21	A2	113.65	1
C22	A2	113.65	1
C15	B6	116.42	1
C16	B6	116.42	1
C19	A6	120.46	1
C20	A6	120.46	1
C29	A1	132.00	1
C30	A1	132.00	1
C27	B1	133.69	1
C28	B1	133.69	1
C33	A5	137.00	1
C34	A5	137.00	1
C43	A4	138.28	1
C44	A4	138.28	1
C31	B5	140.22	1
C32	B5	140.22	1
C35	B3	144.86	1
C36	B3	144.86	1
C37	A3	146.36	1
C38	A3	146.36	1
C41	B4	152.72	1
C42	B4	152.72	1
C25	AcC=O	168.66	1
C26	AcC=O	168.66	1
H56	BG	0.92	1
H55	BG	0.92	1
H57	BG	0.92	1
H58	BG	0.92	1
H59	BG	0.92	1
H60	BG	0.92	1
H62	G	1.41	1
H63	G	1.41	1
H61	G	1.41	1
H64	G	1.41	1
H66	G	1.41	1
H65	G	1.41	1
H85	BB	1.60	1
H86	BB	1.60	1
H87	BB	1.60	1
H88	BB	1.60	1
H69	AcMe	2.02	1
H67	AcMe	2.02	1
H68	AcMe	2.02	1
H72	AcMe	2.02	1
H71	AcMe	2.02	1
H70	AcMe	2.02	1
H89	BA	2.51	1
H90	BA	2.51	1
H91	BA	2.51	1
H92	BA	2.51	1
H101	B	3.42	1
H102	B	3.42	1
H74	OMe	3.82	4
H75	OMe	3.82	4
H73	OMe	3.82	4
H78	OMe	3.82	4
H77	OMe	3.82	4
H76	OMe	3.82	4
H80	OMe	3.85	4
H79	OMe	3.85	4
H81	OMe	3.85	4
H82	OMe	3.85	4
H84	OMe	3.85	4
H83	OMe	3.85	4
H103	A	5.18	1
H104	A	5.18	1
H95	B2	6.63	1
H96	B2	6.63	1
H93	B6	6.69	1
H94	B6	6.69	1
H99	A2	6.96	1
H100	A2	6.96	1
H97	A6	7.25	1
H98	A6	7.25	1

Solvent: DMSO
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	BG	13.71	1
C2	BG	13.71	1
C3	G	17.81	1
C4	G	17.81	1
C5	AcMe	19.96	1
C6	AcMe	19.96	1
C11	BB	24.56	1
C12	BB	24.56	1
C13	BA	37.29	1
C14	BA	37.29	1
C23	B	45.26	1
C24	B	45.26	1
C7	OMe	55.66	4
C8	OMe	55.66	4
C9	OMe	56.04	4
C10	OMe	56.04	4
C39	A	91.15	1
C40	A	91.15	1
C17	B2	110.13	1
C18	B2	110.13	1
C21	A2	112.29	1
C22	A2	112.29	1
C15	B6	115.42	1
C16	B6	115.42	1
C19	A6	119.24	1
C20	A6	119.24	1
C29	A1	130.33	1
C30	A1	130.33	1
C27	B1	132.47	1
C28	B1	132.47	1
C33	A5	135.76	1
C34	A5	135.76	1
C43	A4	136.61	1
C44	A4	136.61	1
C31	B5	138.84	1
C32	B5	138.84	1
C35	B3	143.40	1
C36	B3	143.40	1
C37	A3	144.73	1
C38	A3	144.73	1
C41	B4	151.24	1
C42	B4	151.24	1
C25	AcC=O	168.02	1
C26	AcC=O	168.02	1